Diff of the two buildlogs: -- --- b1/build.log 2025-06-10 04:36:10.866018542 +0000 +++ b2/build.log 2025-06-10 06:48:36.718255749 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Mon Jun 9 13:43:37 -12 2025 -I: pbuilder-time-stamp: 1749519817 +I: Current time: Tue Jun 10 18:37:59 +14 2025 +I: pbuilder-time-stamp: 1749530279 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -33,52 +33,84 @@ dpkg-source: info: applying remove-CMAKE_CXX_STANDARD.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/20685/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/30069/tmp/hooks/D01_modify_environment starting +debug: Running on ff64a. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Jun 10 04:38 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/30069/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/30069/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='armhf' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=3 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='armhf' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="arm-unknown-linux-gnueabihf") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=armhf + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=6 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=arm + HOST_ARCH=armhf IFS=' ' - INVOCATION_ID='650695239950493eaeb66eda8f1ad8c6' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='20685' - PS1='# ' - PS2='> ' + INVOCATION_ID=5f067ed9d74f4a07bb4e07a3deee0fd7 + LANG=C + LANGUAGE=it_CH:it + LC_ALL=C + MACHTYPE=arm-unknown-linux-gnueabihf + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnueabihf + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=30069 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.zQaGsOyl/pbuilderrc_S9lr --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.zQaGsOyl/b1 --logfile b1/build.log openbabel_3.1.1+dfsg-12.dsc' - SUDO_GID='113' - SUDO_UID='107' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://10.0.0.15:3142/' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.zQaGsOyl/pbuilderrc_jXW8 --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.zQaGsOyl/b2 --logfile b2/build.log openbabel_3.1.1+dfsg-12.dsc' + SUDO_GID=114 + SUDO_UID=109 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://10.0.0.15:3142/ I: uname -a - Linux cbxi4a 6.1.0-23-armmp #1 SMP Debian 6.1.99-1 (2024-07-15) armv7l GNU/Linux + Linux i-capture-the-hostname 6.1.0-37-arm64 #1 SMP Debian 6.1.140-1 (2025-05-22) aarch64 GNU/Linux I: ls -l /bin lrwxrwxrwx 1 root root 7 May 12 19:25 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/20685/tmp/hooks/D02_print_environment finished +I: user script /srv/workspace/pbuilder/30069/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -631,7 +663,7 @@ Get: 467 http://deb.debian.org/debian unstable/main armhf texlive-latex-recommended all 2024.20250309-1 [8745 kB] Get: 468 http://deb.debian.org/debian unstable/main armhf texlive-pictures all 2024.20250309-1 [17.0 MB] Get: 469 http://deb.debian.org/debian unstable/main armhf texlive-latex-extra all 2024.20250309-2 [25.2 MB] -Fetched 333 MB in 18s (18.4 MB/s) +Fetched 333 MB in 9s (37.3 MB/s) Preconfiguring packages ... Selecting previously unselected package libsystemd-shared:armhf. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19576 files and directories currently installed.) @@ -2147,8 +2179,8 @@ Setting up tzdata (2025b-3) ... Current default time zone: 'Etc/UTC' -Local time is now: Tue Jun 10 01:49:57 UTC 2025. -Universal Time is now: Tue Jun 10 01:49:57 UTC 2025. +Local time is now: Tue Jun 10 04:42:57 UTC 2025. +Universal Time is now: Tue Jun 10 04:42:57 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libboost-atomic1.83.0:armhf (1.83.0-4.2) ... @@ -2574,7 +2606,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-12_source.changes +I: user script /srv/workspace/pbuilder/30069/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/30069/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-12_source.changes dpkg-buildpackage: info: source package openbabel dpkg-buildpackage: info: source version 3.1.1+dfsg-12 dpkg-buildpackage: info: source distribution unstable @@ -2800,8 +2836,8 @@ -- Found Perl: /usr/bin/perl (found version "5.40.1") -- Found PerlLibs: /usr/lib/arm-linux-gnueabihf/libperl.so.5.40 (found version "5.40.1") -- Perl bindings will be compiled --- Configuring done (48.6s) --- Generating done (3.6s) +-- Configuring done (49.5s) +-- Generating done (3.0s) CMake Warning: Manually-specified variables were not used by the project: @@ -2816,7 +2852,7 @@ debian/rules override_dh_auto_build make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_build - cd builddir && make -j3 "INSTALL=install --strip-program=true" VERBOSE=1 + cd builddir && make -j6 "INSTALL=install --strip-program=true" VERBOSE=1 make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles /build/reproducible-path/openbabel-3.1.1+dfsg/builddir//CMakeFiles/progress.marks @@ -2828,12 +2864,18 @@ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/atom.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/base.cpp.o -[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/base.cpp.o -MF CMakeFiles/openbabel.dir/base.cpp.o.d -o CMakeFiles/openbabel.dir/base.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/base.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/alias.cpp.o -MF CMakeFiles/openbabel.dir/alias.cpp.o.d -o CMakeFiles/openbabel.dir/alias.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/atom.cpp.o -MF CMakeFiles/openbabel.dir/atom.cpp.o.d -o CMakeFiles/openbabel.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/atom.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/base.cpp.o -MF CMakeFiles/openbabel.dir/base.cpp.o.d -o CMakeFiles/openbabel.dir/base.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/base.cpp +[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bitvec.cpp.o +[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bond.cpp.o +[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/bondtyper.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bitvec.cpp.o -MF CMakeFiles/openbabel.dir/bitvec.cpp.o.d -o CMakeFiles/openbabel.dir/bitvec.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bitvec.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bond.cpp.o -MF CMakeFiles/openbabel.dir/bond.cpp.o.d -o CMakeFiles/openbabel.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bond.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bondtyper.cpp.o -MF CMakeFiles/openbabel.dir/bondtyper.cpp.o.d -o CMakeFiles/openbabel.dir/bondtyper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bondtyper.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp:19: @@ -2850,16 +2892,14 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bitvec.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bitvec.cpp.o -MF CMakeFiles/openbabel.dir/bitvec.cpp.o.d -o CMakeFiles/openbabel.dir/bitvec.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bitvec.cpp -[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bond.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bond.cpp.o -MF CMakeFiles/openbabel.dir/bond.cpp.o.d -o CMakeFiles/openbabel.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bond.cpp -[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/bondtyper.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/bondtyper.cpp.o -MF CMakeFiles/openbabel.dir/bondtyper.cpp.o.d -o CMakeFiles/openbabel.dir/bondtyper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bondtyper.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/builder.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/builder.cpp.o -MF CMakeFiles/openbabel.dir/builder.cpp.o.d -o CMakeFiles/openbabel.dir/builder.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/canon.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/canon.cpp.o -MF CMakeFiles/openbabel.dir/canon.cpp.o.d -o CMakeFiles/openbabel.dir/canon.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/canon.cpp +[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chains.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/chains.cpp.o -MF CMakeFiles/openbabel.dir/chains.cpp.o.d -o CMakeFiles/openbabel.dir/chains.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chains.cpp +[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chargemodel.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/chargemodel.cpp.o -MF CMakeFiles/openbabel.dir/chargemodel.cpp.o.d -o CMakeFiles/openbabel.dir/chargemodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chargemodel.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:31: @@ -2873,10 +2913,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chains.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/chains.cpp.o -MF CMakeFiles/openbabel.dir/chains.cpp.o.d -o CMakeFiles/openbabel.dir/chains.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chains.cpp -[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chargemodel.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/chargemodel.cpp.o -MF CMakeFiles/openbabel.dir/chargemodel.cpp.o.d -o CMakeFiles/openbabel.dir/chargemodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chargemodel.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/chargemodel.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -2894,8 +2930,6 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/data_utilities.cpp.o -MF CMakeFiles/openbabel.dir/data_utilities.cpp.o.d -o CMakeFiles/openbabel.dir/data_utilities.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/data_utilities.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/descriptor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/descriptor.cpp.o -MF CMakeFiles/openbabel.dir/descriptor.cpp.o.d -o CMakeFiles/openbabel.dir/descriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp -[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/elements.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/elements.cpp.o -MF CMakeFiles/openbabel.dir/elements.cpp.o.d -o CMakeFiles/openbabel.dir/elements.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/elements.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -2912,10 +2946,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/elements.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/elements.cpp.o -MF CMakeFiles/openbabel.dir/elements.cpp.o.d -o CMakeFiles/openbabel.dir/elements.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/elements.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/fingerprint.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/fingerprint.cpp.o -MF CMakeFiles/openbabel.dir/fingerprint.cpp.o.d -o CMakeFiles/openbabel.dir/fingerprint.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/forcefield.cpp.o -MF CMakeFiles/openbabel.dir/forcefield.cpp.o.d -o CMakeFiles/openbabel.dir/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -2927,6 +2961,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/forcefield.cpp.o -MF CMakeFiles/openbabel.dir/forcefield.cpp.o.d -o CMakeFiles/openbabel.dir/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp +[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/format.cpp.o -MF CMakeFiles/openbabel.dir/format.cpp.o.d -o CMakeFiles/openbabel.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -2938,8 +2976,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/format.cpp.o -MF CMakeFiles/openbabel.dir/format.cpp.o.d -o CMakeFiles/openbabel.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -2957,31 +2993,8 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/graphsym.cpp.o -MF CMakeFiles/openbabel.dir/graphsym.cpp.o.d -o CMakeFiles/openbabel.dir/graphsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/graphsym.cpp [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/grid.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/grid.cpp.o -MF CMakeFiles/openbabel.dir/grid.cpp.o.d -o CMakeFiles/openbabel.dir/grid.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/grid.cpp -In file included from /usr/include/c++/14/vector:65, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/generic.cpp:25: -/usr/include/c++/14/bits/stl_uninitialized.h: In function '_ForwardIterator std::__do_uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*]': -/usr/include/c++/14/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 113 | __do_uninit_copy(_InputIterator __first, _InputIterator __last, - | ^~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*]' at /usr/include/c++/14/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*; _Tp = OpenBabel::OBAngle]' at /usr/include/c++/14/bits/stl_uninitialized.h:373:37, - inlined from 'std::vector<_Tp, _Alloc>::pointer std::vector<_Tp, _Alloc>::_M_allocate_and_copy(size_type, _ForwardIterator, _ForwardIterator) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBAngle; _Alloc = std::allocator]' at /usr/include/c++/14/bits/stl_vector.h:1624:35, - inlined from 'std::vector<_Tp, _Alloc>& std::vector<_Tp, _Alloc>::operator=(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBAngle; _Alloc = std::allocator]' at /usr/include/c++/14/bits/vector.tcc:238:44, - inlined from 'OpenBabel::OBAngleData& OpenBabel::OBAngleData::operator=(const OpenBabel::OBAngleData&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/generic.cpp:1042:19: -/usr/include/c++/14/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*]' at /usr/include/c++/14/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*; _Tp = OpenBabel::OBAngle]' at /usr/include/c++/14/bits/stl_uninitialized.h:373:37, - inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBAngle; _Alloc = std::allocator]' at /usr/include/c++/14/bits/stl_vector.h:606:31, - inlined from 'OpenBabel::OBAngleData::OBAngleData(const OpenBabel::OBAngleData&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/generic.cpp:1030:27: -/usr/include/c++/14/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/griddata.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/griddata.cpp.o -MF CMakeFiles/openbabel.dir/griddata.cpp.o.d -o CMakeFiles/openbabel.dir/griddata.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/griddata.cpp In file included from /usr/include/c++/14/vector:72, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/grid.cpp:22: @@ -2995,8 +3008,6 @@ /usr/include/c++/14/bits/stl_vector.h:1037:25: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1037 | _M_fill_insert(end(), __new_size - size(), __x); | ~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/griddata.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/griddata.cpp.o -MF CMakeFiles/openbabel.dir/griddata.cpp.o.d -o CMakeFiles/openbabel.dir/griddata.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/griddata.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/isomorphism.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/isomorphism.cpp.o -MF CMakeFiles/openbabel.dir/isomorphism.cpp.o.d -o CMakeFiles/openbabel.dir/isomorphism.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/isomorphism.cpp [ 5%] Building CXX object src/CMakeFiles/openbabel.dir/kekulize.cpp.o @@ -3009,8 +3020,6 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o -MF CMakeFiles/openbabel.dir/mcdlutil.cpp.o.d -o CMakeFiles/openbabel.dir/mcdlutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/molchrg.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/molchrg.cpp.o -MF CMakeFiles/openbabel.dir/molchrg.cpp.o.d -o CMakeFiles/openbabel.dir/molchrg.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/molchrg.cpp -[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mol.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/mol.cpp.o -MF CMakeFiles/openbabel.dir/mol.cpp.o.d -o CMakeFiles/openbabel.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mol.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp:27: @@ -3024,8 +3033,39 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/vector:65, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/generic.cpp:25: +/usr/include/c++/14/bits/stl_uninitialized.h: In function '_ForwardIterator std::__do_uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*]': +/usr/include/c++/14/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 113 | __do_uninit_copy(_InputIterator __first, _InputIterator __last, + | ^~~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*]' at /usr/include/c++/14/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*; _Tp = OpenBabel::OBAngle]' at /usr/include/c++/14/bits/stl_uninitialized.h:373:37, + inlined from 'std::vector<_Tp, _Alloc>::pointer std::vector<_Tp, _Alloc>::_M_allocate_and_copy(size_type, _ForwardIterator, _ForwardIterator) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBAngle; _Alloc = std::allocator]' at /usr/include/c++/14/bits/stl_vector.h:1624:35, + inlined from 'std::vector<_Tp, _Alloc>& std::vector<_Tp, _Alloc>::operator=(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBAngle; _Alloc = std::allocator]' at /usr/include/c++/14/bits/vector.tcc:238:44, + inlined from 'OpenBabel::OBAngleData& OpenBabel::OBAngleData::operator=(const OpenBabel::OBAngleData&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/generic.cpp:1042:19: +/usr/include/c++/14/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*]' at /usr/include/c++/14/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBAngle*; _Tp = OpenBabel::OBAngle]' at /usr/include/c++/14/bits/stl_uninitialized.h:373:37, + inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBAngle; _Alloc = std::allocator]' at /usr/include/c++/14/bits/stl_vector.h:606:31, + inlined from 'OpenBabel::OBAngleData::OBAngleData(const OpenBabel::OBAngleData&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/generic.cpp:1030:27: +/usr/include/c++/14/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mol.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/mol.cpp.o -MF CMakeFiles/openbabel.dir/mol.cpp.o.d -o CMakeFiles/openbabel.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mol.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/obconversion.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ 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-Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/oberror.cpp.o -MF CMakeFiles/openbabel.dir/oberror.cpp.o.d -o CMakeFiles/openbabel.dir/oberror.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/oberror.cpp +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -MF CMakeFiles/openbabel.dir/obfunctions.cpp.o.d -o CMakeFiles/openbabel.dir/obfunctions.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obfunctions.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:48: @@ -3042,8 +3082,42 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o -cd 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-o CMakeFiles/openbabel.dir/oberror.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/oberror.cpp +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obiter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obiter.cpp.o -MF CMakeFiles/openbabel.dir/obiter.cpp.o.d -o CMakeFiles/openbabel.dir/obiter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obiter.cpp +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obutil.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obutil.cpp.o -MF CMakeFiles/openbabel.dir/obutil.cpp.o.d -o CMakeFiles/openbabel.dir/obutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obutil.cpp +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/op.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/op.cpp.o -MF CMakeFiles/openbabel.dir/op.cpp.o.d -o CMakeFiles/openbabel.dir/op.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/parsmart.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/parsmart.cpp.o -MF CMakeFiles/openbabel.dir/parsmart.cpp.o.d -o CMakeFiles/openbabel.dir/parsmart.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/parsmart.cpp +[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/patty.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/patty.cpp.o -MF CMakeFiles/openbabel.dir/patty.cpp.o.d -o CMakeFiles/openbabel.dir/patty.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/patty.cpp +[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/phmodel.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/phmodel.cpp.o -MF CMakeFiles/openbabel.dir/phmodel.cpp.o.d -o CMakeFiles/openbabel.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/phmodel.cpp +[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/plugin.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/plugin.cpp.o -MF CMakeFiles/openbabel.dir/plugin.cpp.o.d -o CMakeFiles/openbabel.dir/plugin.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp +[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/pointgroup.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/pointgroup.cpp.o -MF CMakeFiles/openbabel.dir/pointgroup.cpp.o.d -o CMakeFiles/openbabel.dir/pointgroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/pointgroup.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/algorithm:61, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/ring.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mol.cpp:24: @@ -3056,6 +3130,12 @@ 1770 | __insertion_sort(_RandomAccessIterator __first, | ^~~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/query.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/query.cpp.o -MF CMakeFiles/openbabel.dir/query.cpp.o.d -o CMakeFiles/openbabel.dir/query.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp +[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rand.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rand.cpp.o -MF CMakeFiles/openbabel.dir/rand.cpp.o.d -o CMakeFiles/openbabel.dir/rand.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rand.cpp +[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -MF CMakeFiles/openbabel.dir/reactionfacade.cpp.o.d -o CMakeFiles/openbabel.dir/reactionfacade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/reactionfacade.cpp In file included from /usr/include/c++/14/bits/stl_algo.h:61: /usr/include/c++/14/bits/stl_heap.h: In function 'void std::__adjust_heap(_RandomAccessIterator, _Distance, _Distance, _Tp, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Distance = int; _Tp = pair; _Compare = __gnu_cxx::__ops::_Iter_comp_iter&, const pair&)>]': /usr/include/c++/14/bits/stl_heap.h:224:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 @@ -3089,8 +3169,25 @@ /usr/include/c++/14/bits/stl_algo.h:1822:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 1822 | std::__insertion_sort(__first, __last, __comp); | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -MF CMakeFiles/openbabel.dir/obfunctions.cpp.o.d -o CMakeFiles/openbabel.dir/obfunctions.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obfunctions.cpp +[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/residue.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/residue.cpp.o -MF CMakeFiles/openbabel.dir/residue.cpp.o.d -o CMakeFiles/openbabel.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/residue.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:29: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/bond.h:31, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/query.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:25: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/ring.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/ring.cpp.o -MF CMakeFiles/openbabel.dir/ring.cpp.o.d -o CMakeFiles/openbabel.dir/ring.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ring.cpp In function 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter&, const pair&)>]', inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator*, vector > >; _Compare = bool (*)(const pair&, const pair&)]' at /usr/include/c++/14/bits/stl_algo.h:4805:18, inlined from 'void OpenBabel::OBMol::ConnectTheDots()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/mol.cpp:3004:9: @@ -3111,67 +3208,6 @@ /usr/include/c++/14/bits/stl_algo.h:1822:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 1822 | std::__insertion_sort(__first, __last, __comp); | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obiter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obiter.cpp.o -MF CMakeFiles/openbabel.dir/obiter.cpp.o.d -o CMakeFiles/openbabel.dir/obiter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obiter.cpp -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obutil.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obutil.cpp.o -MF CMakeFiles/openbabel.dir/obutil.cpp.o.d -o CMakeFiles/openbabel.dir/obutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obutil.cpp -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/op.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/op.cpp.o -MF CMakeFiles/openbabel.dir/op.cpp.o.d -o CMakeFiles/openbabel.dir/op.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/parsmart.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/parsmart.cpp.o -MF CMakeFiles/openbabel.dir/parsmart.cpp.o.d -o CMakeFiles/openbabel.dir/parsmart.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/parsmart.cpp -[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/patty.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT 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-D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/phmodel.cpp.o -MF CMakeFiles/openbabel.dir/phmodel.cpp.o.d -o CMakeFiles/openbabel.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/phmodel.cpp -[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/plugin.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/plugin.cpp.o -MF CMakeFiles/openbabel.dir/plugin.cpp.o.d -o CMakeFiles/openbabel.dir/plugin.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp -[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/pointgroup.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/pointgroup.cpp.o -MF CMakeFiles/openbabel.dir/pointgroup.cpp.o.d -o CMakeFiles/openbabel.dir/pointgroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/pointgroup.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/query.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/query.cpp.o -MF CMakeFiles/openbabel.dir/query.cpp.o.d -o CMakeFiles/openbabel.dir/query.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:29: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/bond.h:31, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/query.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:25: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rand.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rand.cpp.o -MF CMakeFiles/openbabel.dir/rand.cpp.o.d -o CMakeFiles/openbabel.dir/rand.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rand.cpp -[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -MF CMakeFiles/openbabel.dir/reactionfacade.cpp.o.d -o CMakeFiles/openbabel.dir/reactionfacade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/reactionfacade.cpp -[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/residue.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/residue.cpp.o -MF CMakeFiles/openbabel.dir/residue.cpp.o.d -o CMakeFiles/openbabel.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/residue.cpp -[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/ring.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/ring.cpp.o -MF CMakeFiles/openbabel.dir/ring.cpp.o.d -o CMakeFiles/openbabel.dir/ring.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ring.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rotamer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/rotamer.cpp.o -MF CMakeFiles/openbabel.dir/rotamer.cpp.o.d -o CMakeFiles/openbabel.dir/rotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotamer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/rotor.cpp.o @@ -3180,6 +3216,8 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/spectrophore.cpp.o -MF CMakeFiles/openbabel.dir/spectrophore.cpp.o.d -o CMakeFiles/openbabel.dir/spectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/spectrophore.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tautomer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tautomer.cpp.o -MF CMakeFiles/openbabel.dir/tautomer.cpp.o.d -o CMakeFiles/openbabel.dir/tautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp +[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tokenst.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tokenst.cpp.o -MF CMakeFiles/openbabel.dir/tokenst.cpp.o.d -o CMakeFiles/openbabel.dir/tokenst.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tokenst.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:26: @@ -3192,14 +3230,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tokenst.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/tokenst.cpp.o -MF CMakeFiles/openbabel.dir/tokenst.cpp.o.d -o CMakeFiles/openbabel.dir/tokenst.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tokenst.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/transform.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/transform.cpp.o -MF CMakeFiles/openbabel.dir/transform.cpp.o.d -o CMakeFiles/openbabel.dir/transform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp -[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/typer.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/typer.cpp.o -MF CMakeFiles/openbabel.dir/typer.cpp.o.d -o CMakeFiles/openbabel.dir/typer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/typer.cpp -[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -MF CMakeFiles/openbabel.dir/obmolecformat.cpp.o.d -o CMakeFiles/openbabel.dir/obmolecformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3215,6 +3247,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/typer.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/typer.cpp.o -MF CMakeFiles/openbabel.dir/typer.cpp.o.d -o CMakeFiles/openbabel.dir/typer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/typer.cpp +[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -MF CMakeFiles/openbabel.dir/obmolecformat.cpp.o.d -o CMakeFiles/openbabel.dir/obmolecformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -3239,6 +3275,18 @@ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/distgeom.cpp.o -MF CMakeFiles/openbabel.dir/distgeom.cpp.o.d -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:24: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/atom.h:30, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:22: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function @@ -3251,18 +3299,39 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:24: +/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In constructor 'OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:66: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 134 | vec.erase(std::remove_if(vec.begin(), vec.end(), std::bind2nd(std::less(), (cutoff + 0.1) )), vec.end()); + | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/stl_function.h:1435: +/usr/include/c++/14/backward/binders.h:172:5: note: declared here + 172 | bind2nd(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In member function 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:444:77: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = plus; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 444 | transform(_energies.begin(), _energies.end(), _energies.begin(), bind2nd(std::plus(), energy_offset)); + | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/14/backward/binders.h:172:5: note: declared here + 172 | bind2nd(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:38: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/atom.h:30, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/distgeom.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:22: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -MF CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o.d -o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/dlhandler_unix.cpp +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp In file included from /usr/include/c++/14/algorithm:61, from /usr/include/eigen3/Eigen/Core:95, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/align.h:26, @@ -3271,6 +3340,12 @@ /usr/include/c++/14/bits/stl_algo.h:1750:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1750 | __unguarded_linear_insert(_RandomAccessIterator __last, | ^~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/vector:62: +/usr/include/c++/14/bits/stl_algobase.h: In function '_ForwardIterator std::__remove_if(_ForwardIterator, _ForwardIterator, _Predicate) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Predicate = __gnu_cxx::__ops::_Iter_pred > >]': +/usr/include/c++/14/bits/stl_algobase.h:2171:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 2171 | __remove_if(_ForwardIterator __first, _ForwardIterator __last, + | ^~~~~~~~~~~ +/usr/include/c++/14/bits/stl_algobase.h:2171:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 /usr/include/c++/14/bits/stl_algo.h: In function 'void std::__insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter]': /usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1770 | __insertion_sort(_RandomAccessIterator __first, @@ -3280,47 +3355,87 @@ /usr/include/c++/14/bits/stl_algo.h:1750:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1750 | __unguarded_linear_insert(_RandomAccessIterator __last, | ^~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:38: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/distgeom.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:22: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_algo.h: In function 'void std::__insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter]': /usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1770 | __insertion_sort(_RandomAccessIterator __first, | ^~~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +In file included from /usr/include/c++/14/algorithm:61, + from /usr/include/eigen3/Eigen/Core:95, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/align.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:27: +In function '_FIter std::remove_if(_FIter, _FIter, _Predicate) [with _FIter = __gnu_cxx::__normal_iterator >; _Predicate = binder2nd >]', + inlined from 'OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:29: +/usr/include/c++/14/bits/stl_algo.h:832:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 832 | return std::__remove_if(__first, __last, + | ~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ + 833 | __gnu_cxx::__ops::__pred_iter(__pred)); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_algo.h:61: /usr/include/c++/14/bits/stl_heap.h: In function 'void std::__adjust_heap(_RandomAccessIterator, _Distance, _Distance, _Tp, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator >; _Distance = int; _Tp = OpenBabel::ConformerScore; _Compare = __gnu_cxx::__ops::_Iter_comp_iter]': /usr/include/c++/14/bits/stl_heap.h:224:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 224 | __adjust_heap(_RandomAccessIterator __first, _Distance __holeIndex, | ^~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In constructor 'OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:66: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 134 | vec.erase(std::remove_if(vec.begin(), vec.end(), std::bind2nd(std::less(), (cutoff + 0.1) )), vec.end()); - | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/stl_function.h:1435: -/usr/include/c++/14/backward/binders.h:172:5: note: declared here - 172 | bind2nd(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In member function 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:444:77: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = plus; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 444 | transform(_energies.begin(), _energies.end(), _energies.begin(), bind2nd(std::plus(), energy_offset)); - | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/14/backward/binders.h:172:5: note: declared here - 172 | bind2nd(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ /usr/include/c++/14/bits/stl_heap.h: In function 'void std::__adjust_heap(_RandomAccessIterator, _Distance, _Distance, _Tp, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator >; _Distance = int; _Tp = OpenBabel::ConformerScore; _Compare = __gnu_cxx::__ops::_Iter_comp_iter]': /usr/include/c++/14/bits/stl_heap.h:224:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -MF CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o.d -o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/svgpainter.cpp +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -MF CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o.d -o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/matrix3x3.cpp +/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__unguarded_linear_insert(_RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Val_comp_iter, double>&, const pair, double>&)>]': +/usr/include/c++/14/bits/stl_algo.h:1750:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 + 1750 | __unguarded_linear_insert(_RandomAccessIterator __last, + | ^~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]': +/usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 + 1770 | __insertion_sort(_RandomAccessIterator __first, + | ^~~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 +In file included from /usr/include/c++/14/bits/stl_algo.h:61: +/usr/include/c++/14/bits/stl_heap.h: In function 'void std::__adjust_heap(_RandomAccessIterator, _Distance, _Distance, _Tp, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Distance = int; _Tp = pair, double>; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]': +/usr/include/c++/14/bits/stl_heap.h:224:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 + 224 | __adjust_heap(_RandomAccessIterator __first, _Distance __holeIndex, + | ^~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_heap.h: In function 'void std::__make_heap(_RandomAccessIterator, _RandomAccessIterator, _Compare&) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]': +/usr/include/c++/14/bits/stl_heap.h:340:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 + 340 | __make_heap(_RandomAccessIterator __first, _RandomAccessIterator __last, + | ^~~~~~~~~~~ +/usr/include/c++/14/bits/stl_heap.h:340:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 +/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]': +/usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 + 1876 | __introsort_loop(_RandomAccessIterator __first, + | ^~~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 +In function 'void std::__heap_select(_RandomAccessIterator, _RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]', + inlined from 'void std::__partial_sort(_RandomAccessIterator, _RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]' at /usr/include/c++/14/bits/stl_algo.h:1868:25, + inlined from 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]' at /usr/include/c++/14/bits/stl_algo.h:1884:27: +/usr/include/c++/14/bits/stl_algo.h:1593:23: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 + 1593 | std::__make_heap(__first, __middle, __comp); + | ~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]': +/usr/include/c++/14/bits/stl_algo.h:1890:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 + 1890 | std::__introsort_loop(__cut, __last, __depth_limit, __comp); + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In function 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]', + inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = bool (*)(const pair, double>&, const pair, double>&)]' at /usr/include/c++/14/bits/stl_algo.h:4805:18, + inlined from 'void OpenBabel::UpdateConformersFromTree(OBMol*, std::vector&, OBDiversePoses*, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:301:7: +/usr/include/c++/14/bits/stl_algo.h:1905:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 + 1905 | std::__introsort_loop(__first, __last, + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ + 1906 | std::__lg(__last - __first) * 2, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 1907 | __comp); + | ~~~~~~~ +In function 'void std::__final_insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]', + inlined from 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]' at /usr/include/c++/14/bits/stl_algo.h:1908:31, + inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = bool (*)(const pair, double>&, const pair, double>&)]' at /usr/include/c++/14/bits/stl_algo.h:4805:18, + inlined from 'void OpenBabel::UpdateConformersFromTree(OBMol*, std::vector&, OBDiversePoses*, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:301:7: +/usr/include/c++/14/bits/stl_algo.h:1817:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 + 1817 | std::__insertion_sort(__first, __first + int(_S_threshold), __comp); + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_algo.h:1822:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 + 1822 | std::__insertion_sort(__first, __last, __comp); + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter]': /usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1876 | __introsort_loop(_RandomAccessIterator __first, @@ -3329,23 +3444,6 @@ /usr/include/c++/14/bits/stl_algo.h:1890:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1890 | std::__introsort_loop(__cut, __last, __depth_limit, __comp); | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/vector:62: -/usr/include/c++/14/bits/stl_algobase.h: In function '_ForwardIterator std::__remove_if(_ForwardIterator, _ForwardIterator, _Predicate) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Predicate = __gnu_cxx::__ops::_Iter_pred > >]': -/usr/include/c++/14/bits/stl_algobase.h:2171:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 2171 | __remove_if(_ForwardIterator __first, _ForwardIterator __last, - | ^~~~~~~~~~~ -/usr/include/c++/14/bits/stl_algobase.h:2171:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -In file included from /usr/include/c++/14/algorithm:61, - from /usr/include/eigen3/Eigen/Core:95, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/align.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:27: -In function '_FIter std::remove_if(_FIter, _FIter, _Predicate) [with _FIter = __gnu_cxx::__normal_iterator >; _Predicate = binder2nd >]', - inlined from 'OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:29: -/usr/include/c++/14/bits/stl_algo.h:832:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 832 | return std::__remove_if(__first, __last, - | ~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ - 833 | __gnu_cxx::__ops::__pred_iter(__pred)); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter]': /usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1876 | __introsort_loop(_RandomAccessIterator __first, @@ -3394,6 +3492,8 @@ /usr/include/c++/14/bits/stl_algo.h:1822:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1822 | std::__insertion_sort(__first, __last, __comp); | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/spacegroup.cpp In function 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter]', inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator >; _Compare = OpenBabel::CompareConformerHighScore]' at /usr/include/c++/14/bits/stl_algo.h:4805:18, inlined from 'int OpenBabel::OBConformerSearch::score_population()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:951:16: @@ -3434,60 +3534,10 @@ /usr/include/c++/14/bits/stl_algo.h:1822:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1822 | std::__insertion_sort(__first, __last, __comp); | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__unguarded_linear_insert(_RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Val_comp_iter, double>&, const pair, double>&)>]': -/usr/include/c++/14/bits/stl_algo.h:1750:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 - 1750 | __unguarded_linear_insert(_RandomAccessIterator __last, - | ^~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]': -/usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 - 1770 | __insertion_sort(_RandomAccessIterator __first, - | ^~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 -In file included from /usr/include/c++/14/bits/stl_algo.h:61: -/usr/include/c++/14/bits/stl_heap.h: In function 'void std::__adjust_heap(_RandomAccessIterator, _Distance, _Distance, _Tp, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Distance = int; _Tp = pair, double>; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]': -/usr/include/c++/14/bits/stl_heap.h:224:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 - 224 | __adjust_heap(_RandomAccessIterator __first, _Distance __holeIndex, - | ^~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_heap.h: In function 'void std::__make_heap(_RandomAccessIterator, _RandomAccessIterator, _Compare&) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]': -/usr/include/c++/14/bits/stl_heap.h:340:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 - 340 | __make_heap(_RandomAccessIterator __first, _RandomAccessIterator __last, - | ^~~~~~~~~~~ -/usr/include/c++/14/bits/stl_heap.h:340:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 -/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]': -/usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 - 1876 | __introsort_loop(_RandomAccessIterator __first, - | ^~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 -In function 'void std::__heap_select(_RandomAccessIterator, _RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]', - inlined from 'void std::__partial_sort(_RandomAccessIterator, _RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]' at /usr/include/c++/14/bits/stl_algo.h:1868:25, - inlined from 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]' at /usr/include/c++/14/bits/stl_algo.h:1884:27: -/usr/include/c++/14/bits/stl_algo.h:1593:23: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 - 1593 | std::__make_heap(__first, __middle, __comp); - | ~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]': -/usr/include/c++/14/bits/stl_algo.h:1890:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 - 1890 | std::__introsort_loop(__cut, __last, __depth_limit, __comp); - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In function 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]', - inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = bool (*)(const pair, double>&, const pair, double>&)]' at /usr/include/c++/14/bits/stl_algo.h:4805:18, - inlined from 'void OpenBabel::UpdateConformersFromTree(OBMol*, std::vector&, OBDiversePoses*, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:301:7: -/usr/include/c++/14/bits/stl_algo.h:1905:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 - 1905 | std::__introsort_loop(__first, __last, - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ - 1906 | std::__lg(__last - __first) * 2, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 1907 | __comp); - | ~~~~~~~ -In function 'void std::__final_insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]', - inlined from 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter, double>&, const pair, double>&)>]' at /usr/include/c++/14/bits/stl_algo.h:1908:31, - inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator, double>*, vector, double> > >; _Compare = bool (*)(const pair, double>&, const pair, double>&)]' at /usr/include/c++/14/bits/stl_algo.h:4805:18, - inlined from 'void OpenBabel::UpdateConformersFromTree(OBMol*, std::vector&, OBDiversePoses*, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:301:7: -/usr/include/c++/14/bits/stl_algo.h:1817:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 - 1817 | std::__insertion_sort(__first, __first + int(_S_threshold), __comp); - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_algo.h:1822:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator, double>*, std::vector, double> > >' changed in GCC 7.1 - 1822 | std::__insertion_sort(__first, __last, __comp); - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -MF CMakeFiles/openbabel.dir/math/transform3d.cpp.o.d -o CMakeFiles/openbabel.dir/math/transform3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/transform3d.cpp +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/vector3.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 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[with _Args = {const std::piecewise_construct_t&, std::tuple >&>, std::tuple<>}; _Key = std::vector; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': @@ -3513,16 +3563,10 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 515 | std::tuple<>()); | ~~~~~~~~~~~~~~~ -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -MF CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o.d -o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/dlhandler_unix.cpp -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN 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-ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/spacegroup.cpp +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/align.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/align.cpp.o -MF CMakeFiles/openbabel.dir/math/align.cpp.o.d -o CMakeFiles/openbabel.dir/math/align.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ 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/build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/stereo.cpp In file included from /usr/include/c++/14/algorithm:61, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/ring.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp:22: @@ -3568,14 +3612,6 @@ /usr/include/c++/14/bits/stl_algo.h:1822:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 1822 | std::__insertion_sort(__first, __last, __comp); | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ -[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/math/align.cpp.o -MF CMakeFiles/openbabel.dir/math/align.cpp.o.d -o CMakeFiles/openbabel.dir/math/align.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp -[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -MF CMakeFiles/openbabel.dir/stereo/stereo.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/stereo.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetranonplanar.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o @@ -3590,6 +3626,8 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o -MF CMakeFiles/openbabel.dir/stereo/perception.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/perception.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp [ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o -MF CMakeFiles/openbabel.dir/stereo/facade.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/facade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/facade.cpp +[ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -MF CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp: In function 'void OpenBabel::StereoRefToImplicit(OBMol&, OBStereo::Ref)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:2973:16: warning: 'template class std::binder1st' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 2973 | const std::binder1st > equal_to_atomId = std::bind1st (equal_to(), atomId); @@ -3624,8 +3662,6 @@ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ -[ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -MF CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp:29: @@ -3647,57 +3683,68 @@ make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/depend make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/depend make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_descriptors.dir/DependInfo.cmake "--color=" +make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_fingerprints.dir/DependInfo.cmake "--color=" +make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_descriptors.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_forcefields.dir/DependInfo.cmake "--color=" +make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_ops.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_charges.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smilesformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_forcefields.dir/build.make 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-ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp +[ 15%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmilesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -MF CMakeFiles/smilesformat.dir/smilesformat.cpp.o.d -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp +[ 15%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eem.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp [ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o +[ 15%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:22: +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp +[ 15%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:24: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:18: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -3714,10 +3761,9 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:21: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3728,54 +3774,12 @@ from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:20: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp -[ 16%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp -[ 17%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3786,15 +3790,14 @@ from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3802,49 +3805,30 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:20: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 17%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_fingerprints.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:24: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 134 | : public std::binary_function - | ^~~~~~~~~~~~~~~ + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_fingerprints.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 17%] Built target plugin_fingerprints -make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_ops.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp +[ 15%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp +[ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:18: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp -[ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3855,59 +3839,26 @@ from /usr/include/c++/14/istream:40, from /usr/include/c++/14/sstream:40, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:20: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 17%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 17%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_descriptors.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_descriptors.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 17%] Built target plugin_descriptors -make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_charges.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 17%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eem.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp -[ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o +[ 16%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:20: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 16%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp +[ 17%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp +[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -3926,8 +3877,34 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp +[ 18%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3943,12 +3920,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 18%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp -[ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3958,6 +3931,14 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp +[ 18%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp +[ 19%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp +[ 19%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3968,10 +3949,18 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 19%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3981,10 +3970,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -3992,31 +3979,44 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19: + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/sstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 19%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20: +[ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp +[ 19%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp +[ 19%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_fingerprints.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 [ 19%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20: +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_fingerprints.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 19%] Built target plugin_fingerprints +[ 19%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4024,9 +4024,17 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19: + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/sstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:20: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:24: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 134 | : public std::binary_function + | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -4041,28 +4049,55 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 20%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp -[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 2865 | snprintf(tcount, 10, "%d", hcount); + | ^ +In file included from /usr/include/stdio.h:970, + from /usr/include/c++/14/cstdio:42, + from /usr/include/c++/14/ext/string_conversions.h:45, + from /usr/include/c++/14/bits/basic_string.h:4154, + from /usr/include/c++/14/string:54: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: +/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 2857 | snprintf(tcount, 10, "%d", i); + | ^ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19: +/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +[ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp +[ 19%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4072,7 +4107,7 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -4088,6 +4123,22 @@ | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_tree.h: In member function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {std::pair, std::allocator >, double>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': /usr/include/c++/14/bits/stl_tree.h:2456:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:22: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/sstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:20: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/map:63: In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::iterator std::map<_Key, _Tp, _Compare, _Alloc>::emplace_hint(const_iterator, _Args&& ...) [with _Args = {std::pair, std::allocator >, double>}; _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', inlined from 'std::__enable_if_t<((bool)std::is_constructible, _Pair>::value), std::pair, std::_Select1st >, _Compare, typename __gnu_cxx::__alloc_traits<_Allocator>::rebind >::other>::iterator, bool> > std::map<_Key, _Tp, _Compare, _Alloc>::insert(_Pair&&) [with _Pair = std::pair, double>; _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]' at /usr/include/c++/14/bits/stl_map.h:859:27, @@ -4097,8 +4148,6 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~ 641 | std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](key_type&&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', inlined from 'virtual bool OpenBabel::FromFileCharges::ComputeCharges(OpenBabel::OBMol&, const char*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp:118:32: /usr/include/c++/14/bits/stl_map.h:532:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 @@ -4126,145 +4175,40 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 534 | std::tuple<>()); | ~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp -[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 22%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o +[ 19%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp +[ 20%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp +[ 20%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_descriptors.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_descriptors.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 20%] Built target plugin_descriptors +make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdlformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 20%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp -[ 22%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp +[ 21%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -MF CMakeFiles/mdlformat.dir/mdlformat.cpp.o.d -o CMakeFiles/mdlformat.dir/mdlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:32: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4274,233 +4218,39 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 23%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_forcefields.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_forcefields.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 23%] Built target plugin_forcefields -make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smilesformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 23%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmilesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -MF CMakeFiles/smilesformat.dir/smilesformat.cpp.o.d -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 32 | struct Order : public std::binary_function, std::pair, bool> - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/algorithm:61, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/deferred.h:5, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:24: -/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__move_median_to_first(_Iterator, _Iterator, _Iterator, _Iterator, _Compare) [with _Iterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': -/usr/include/c++/14/bits/stl_algo.h:85:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 85 | __move_median_to_first(_Iterator __result,_Iterator __a, _Iterator __b, - | ^~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_algo.h:85:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 -/usr/include/c++/14/bits/stl_algo.h:85:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 -/usr/include/c++/14/bits/stl_algo.h:85:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 -/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__unguarded_linear_insert(_RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Val_comp_iter >]': -/usr/include/c++/14/bits/stl_algo.h:1750:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1750 | __unguarded_linear_insert(_RandomAccessIterator __last, - | ^~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': -/usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1770 | __insertion_sort(_RandomAccessIterator __first, - | ^~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 -In file included from /usr/include/c++/14/bits/stl_algo.h:61: -/usr/include/c++/14/bits/stl_heap.h: In function 'void std::__adjust_heap(_RandomAccessIterator, _Distance, _Distance, _Tp, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Distance = int; _Tp = pair; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': -/usr/include/c++/14/bits/stl_heap.h:224:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 224 | __adjust_heap(_RandomAccessIterator __first, _Distance __holeIndex, - | ^~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': -/usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1876 | __introsort_loop(_RandomAccessIterator __first, - | ^~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 -In function '_RandomAccessIterator std::__unguarded_partition_pivot(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]', - inlined from 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]' at /usr/include/c++/14/bits/stl_algo.h:1889:38: -/usr/include/c++/14/bits/stl_algo.h:1855:34: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1855 | std::__move_median_to_first(__first, __first + 1, __mid, __last - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 1856 | __comp); - | ~~~~~~~ -/usr/include/c++/14/bits/stl_algo.h:1855:34: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 -/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': -/usr/include/c++/14/bits/stl_algo.h:1890:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1890 | std::__introsort_loop(__cut, __last, __depth_limit, __comp); - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In function 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]', - inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator*, vector > >; _Compare = OpenBabel::Order]' at /usr/include/c++/14/bits/stl_algo.h:4805:18, - inlined from 'virtual bool OpenBabel::OpSort::ProcessVec(std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:121:14: -/usr/include/c++/14/bits/stl_algo.h:1905:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1905 | std::__introsort_loop(__first, __last, - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ - 1906 | std::__lg(__last - __first) * 2, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 1907 | __comp); - | ~~~~~~~ -In function 'void std::__final_insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]', - inlined from 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]' at /usr/include/c++/14/bits/stl_algo.h:1908:31, - inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator*, vector > >; _Compare = OpenBabel::Order]' at /usr/include/c++/14/bits/stl_algo.h:4805:18, - inlined from 'virtual bool OpenBabel::OpSort::ProcessVec(std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:121:14: -/usr/include/c++/14/bits/stl_algo.h:1817:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1817 | std::__insertion_sort(__first, __first + int(_S_threshold), __comp); - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_algo.h:1822:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1822 | std::__insertion_sort(__first, __last, __comp); - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:35: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:26: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 2865 | snprintf(tcount, 10, "%d", hcount); - | ^ -In file included from /usr/include/stdio.h:970, - from /usr/include/c++/14/cstdio:42, - from /usr/include/c++/14/ext/string_conversions.h:45, - from /usr/include/c++/14/bits/basic_string.h:4154, - from /usr/include/c++/14/string:54: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: -/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 2857 | snprintf(tcount, 10, "%d", i); - | ^ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19: -/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp +[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4510,94 +4260,32 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 24%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/smilesformat.so +[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp +[ 21%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/smilesformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/smilesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 24%] Built target smilesformat -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp -[ 25%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdlformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -MF CMakeFiles/mdlformat.dir/mdlformat.cpp.o.d -o CMakeFiles/mdlformat.dir/mdlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp -[ 26%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_ops.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_ops.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Built target plugin_ops +[ 21%] Built target smilesformat make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mol2format.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o +[ 21%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmol2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o -MF CMakeFiles/mol2format.dir/mol2format.cpp.o.d -o CMakeFiles/mol2format.dir/mol2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:35: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:26: +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -4643,19 +4331,48 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ -[ 26%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mol2format.so +[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp +[ 21%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mol2format.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mol2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Built target mol2format +[ 21%] Built target mol2format make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o +[ 21%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -MF CMakeFiles/pdbformat.dir/pdbformat.cpp.o.d -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -4720,32 +4437,65 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ -[ 26%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mdlformat.so +[ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp +[ 23%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp +[ 24%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 24%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mdlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mdlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Built target mdlformat +[ 24%] Built target mdlformat make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/inchiformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o +[ 24%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -MF CMakeFiles/inchiformat.dir/inchiformat.cpp.o.d -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp -[ 27%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pdbformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pdbformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 27%] Built target pdbformat -make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -MF CMakeFiles/asciiformat.dir/asciiformat.cpp.o.d -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp +[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:23: @@ -4759,6 +4509,15 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function @@ -4766,6 +4525,19 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 25%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pdbformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pdbformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 25%] Built target pdbformat +make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 26%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -MF CMakeFiles/asciiformat.dir/asciiformat.cpp.o.d -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -4783,39 +4555,62 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 28%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o +[ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 26%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -MF CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o.d -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/asciipainter.cpp -[ 28%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/asciiformat.so +[ 26%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp +[ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp +[ 26%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp +[ 26%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/asciiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/asciiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target asciiformat -[ 28%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp -[ 28%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp +[ 26%] Built target asciiformat make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o +[ 26%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcopyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -MF CMakeFiles/copyformat.dir/copyformat.cpp.o.d -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 134 | : public std::binary_function - | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -4835,32 +4630,30 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 28%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/copyformat.so +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:23: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 134 | : public std::binary_function + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 26%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/copyformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/copyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target copyformat +[ 26%] Built target copyformat make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o +[ 26%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMNAformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o -MF CMakeFiles/MNAformat.dir/MNAformat.cpp.o.d -o CMakeFiles/MNAformat.dir/MNAformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp -[ 28%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/inchiformat.so +[ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp +[ 26%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/inchiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/inchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target inchiformat -make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -4878,6 +4671,30 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/inchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 26%] Built target inchiformat +make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 26%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -4895,32 +4712,34 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 28%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/molreport.so +[ 26%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/molreport.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 +[ 26%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/MNAformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/molreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target molreport +[ 26%] Built target molreport make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o +[ 26%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -MF CMakeFiles/nulformat.dir/nulformat.cpp.o.d -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp -[ 28%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/MNAformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/MNAformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target MNAformat +[ 26%] Built target MNAformat make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o +[ 26%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -MF CMakeFiles/painterformat.dir/painterformat.cpp.o.d -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp +[ 27%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp:14: @@ -4937,8 +4756,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 29%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/nulformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -4956,17 +4773,39 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 28%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/nulformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/nulformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 29%] Built target nulformat +[ 28%] Built target nulformat make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 29%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o +[ 28%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -MF CMakeFiles/povrayformat.dir/povrayformat.cpp.o.d -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp +make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 28%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp +[ 29%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -4984,8 +4823,25 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 30%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp:23: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp: In function 'void OpenBabel::OutputCSTBonds(std::ostream&, OBMol&, std::string)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:526:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 526 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to(), '.')), bond_type.end()); @@ -5000,36 +4856,48 @@ /usr/include/c++/14/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ -[ 30%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/painterformat.so +[ 29%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp +[ 29%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/painterformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/painterformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 30%] Built target painterformat -make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake "--color=" -[ 30%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_charges.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 30%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_charges.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 30%] Built target plugin_charges +[ 29%] Built target painterformat make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 30%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o +[ 29%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -MF CMakeFiles/svgformat.dir/svgformat.cpp.o.d -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp +[ 29%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/reportformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/reportformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 29%] Built target reportformat +make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 29%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5043,10 +4911,22 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:32: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:21: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5060,48 +4940,52 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 31%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/povrayformat.so +[ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp +[ 30%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/povrayformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 +[ 31%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/textformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/povrayformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 31%] Built target povrayformat -make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 31%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp -[ 31%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/reportformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/reportformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 31%] Built target reportformat +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/textformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake "--color=" +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 31%] Built target textformat +make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake "--color=" [ 32%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp:14: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 33%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -MF CMakeFiles/confabreport.dir/confabreport.cpp.o.d -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 32 | struct Order : public std::binary_function, std::pair, bool> + | ^~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 33%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/svgformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5119,45 +5003,17 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 33%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/textformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/textformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 33%] Built target textformat -make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -MF CMakeFiles/confabreport.dir/confabreport.cpp.o.d -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/svgformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1 -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/titleformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/svgformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target svgformat +[ 33%] Built target svgformat make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/titleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target titleformat -make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake "--color=" -[ 34%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o +[ 33%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpngformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o -MF CMakeFiles/pngformat.dir/pngformat.cpp.o.d -o CMakeFiles/pngformat.dir/pngformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5175,10 +5031,22 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 33%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/titleformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/titleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 33%] Built target titleformat +make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 33%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5188,13 +5056,55 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:13: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/algorithm:61, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/deferred.h:5, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:24: +/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__move_median_to_first(_Iterator, _Iterator, _Iterator, _Iterator, _Compare) [with _Iterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': +/usr/include/c++/14/bits/stl_algo.h:85:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 85 | __move_median_to_first(_Iterator __result,_Iterator __a, _Iterator __b, + | ^~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_algo.h:85:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +/usr/include/c++/14/bits/stl_algo.h:85:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +/usr/include/c++/14/bits/stl_algo.h:85:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__unguarded_linear_insert(_RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Val_comp_iter >]': +/usr/include/c++/14/bits/stl_algo.h:1750:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1750 | __unguarded_linear_insert(_RandomAccessIterator __last, + | ^~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': +/usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1770 | __insertion_sort(_RandomAccessIterator __first, + | ^~~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_algo.h:1770:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +In file included from /usr/include/c++/14/bits/stl_algo.h:61: +/usr/include/c++/14/bits/stl_heap.h: In function 'void std::__adjust_heap(_RandomAccessIterator, _Distance, _Distance, _Tp, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Distance = int; _Tp = pair; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': +/usr/include/c++/14/bits/stl_heap.h:224:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 224 | __adjust_heap(_RandomAccessIterator __first, _Distance __holeIndex, + | ^~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': +/usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1876 | __introsort_loop(_RandomAccessIterator __first, + | ^~~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_algo.h:1876:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +In function '_RandomAccessIterator std::__unguarded_partition_pivot(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]', + inlined from 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]' at /usr/include/c++/14/bits/stl_algo.h:1889:38: +/usr/include/c++/14/bits/stl_algo.h:1855:34: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1855 | std::__move_median_to_first(__first, __first + 1, __mid, __last - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 1856 | __comp); + | ~~~~~~~ +/usr/include/c++/14/bits/stl_algo.h:1855:34: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +/usr/include/c++/14/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': +/usr/include/c++/14/bits/stl_algo.h:1890:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1890 | std::__introsort_loop(__cut, __last, __depth_limit, __comp); + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5204,10 +5114,30 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:13: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In function 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]', + inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator*, vector > >; _Compare = OpenBabel::Order]' at /usr/include/c++/14/bits/stl_algo.h:4805:18, + inlined from 'virtual bool OpenBabel::OpSort::ProcessVec(std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:121:14: +/usr/include/c++/14/bits/stl_algo.h:1905:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1905 | std::__introsort_loop(__first, __last, + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ + 1906 | std::__lg(__last - __first) * 2, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 1907 | __comp); + | ~~~~~~~ +In function 'void std::__final_insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]', + inlined from 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]' at /usr/include/c++/14/bits/stl_algo.h:1908:31, + inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator*, vector > >; _Compare = OpenBabel::Order]' at /usr/include/c++/14/bits/stl_algo.h:4805:18, + inlined from 'virtual bool OpenBabel::OpSort::ProcessVec(std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:121:14: +/usr/include/c++/14/bits/stl_algo.h:1817:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1817 | std::__insertion_sort(__first, __first + int(_S_threshold), __comp); + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_algo.h:1822:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1822 | std::__insertion_sort(__first, __last, __comp); + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/stl_algo.h:61, from /usr/include/c++/14/algorithm:61, from /usr/include/eigen3/Eigen/Core:95, @@ -5250,32 +5180,59 @@ /usr/include/c++/14/bits/stl_algo.h:1822:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1822 | std::__insertion_sort(__first, __last, __comp); | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pngformat.so +[ 33%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pngformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pngformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target pngformat +[ 33%] Built target pngformat make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o +[ 33%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -MF CMakeFiles/abinitformat.dir/abinitformat.cpp.o.d -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/confabreport.so +[ 33%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp +[ 33%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/acesformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 +[ 33%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/confabreport.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/confabreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/acesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target confabreport +[ 33%] Built target acesformat make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o +[ 33%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dadfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o -MF CMakeFiles/adfformat.dir/adfformat.cpp.o.d -o CMakeFiles/adfformat.dir/adfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/confabreport.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 33%] Built target confabreport +make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 33%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -MF CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o.d -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5293,19 +5250,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/acesformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/acesformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target acesformat -make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -MF CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o.d -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:35: @@ -5339,19 +5283,45 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/abinitformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/abinitformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 33%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_charges.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_charges.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target abinitformat +[ 33%] Built target plugin_charges make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o +[ 33%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -MF CMakeFiles/castepformat.dir/castepformat.cpp.o.d -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp +[ 33%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_forcefields.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 +[ 33%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/abinitformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_forcefields.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 33%] Built target plugin_forcefields +make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd 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CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/abinitformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 33%] Built target abinitformat +make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 34%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5369,19 +5339,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/aoforceformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 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'/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -MF CMakeFiles/crystal09format.dir/crystal09format.cpp.o.d -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp +[ 34%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5399,32 +5358,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/castepformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/castepformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target castepformat -make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp -[ 35%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/adfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/adfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Built target adfformat -make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5442,73 +5375,76 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/aoforceformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/aoforceformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 34%] Built target aoforceformat +make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 34%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 35%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/daltonformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/daltonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/castepformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/castepformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Built target daltonformat +[ 34%] Built target castepformat make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o +[ 34%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfchkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -MF CMakeFiles/fchkformat.dir/fchkformat.cpp.o.d -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp -[ 35%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/crystal09format.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 -[ 36%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/dmolformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/crystal09format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/adfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/adfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Built target crystal09format +[ 34%] Built target adfformat make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o +[ 34%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhiaimsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -MF CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o.d -o CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/dmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Built target dmolformat -make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/numeric:75, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:14: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 35%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5528,21 +5464,17 @@ | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/14/numeric:75, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:14: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 35%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/daltonformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp: In member function 'virtual bool OpenBabel::FCHKFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:668:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less_equal; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 668 | bind2nd(less_equal(), 0)) || @@ -5569,23 +5501,61 @@ /usr/include/c++/14/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ -[ 36%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fhiaimsformat.so +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/daltonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 35%] Built target daltonformat +make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake "--color=" +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 35%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp +[ 35%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/crystal09format.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 +[ 35%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fhiaimsformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fhiaimsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/crystal09format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Built target fhiaimsformat +[ 35%] Built target crystal09format make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake "--color=" +[ 35%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fhiaimsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 36%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/dmolformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 +[ 36%] Built target fhiaimsformat [ 36%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o +make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgaussformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -MF CMakeFiles/gaussformat.dir/gaussformat.cpp.o.d -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 37%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausscubeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -MF CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o.d -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5593,26 +5563,38 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:17: + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 36%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fchkformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fchkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/dmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Built target fchkformat -make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend +[ 37%] Built target dmolformat +make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build +make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausscubeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -MF CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o.d -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp +[ 37%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5630,23 +5612,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 37%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gamessformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gamessformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Built target gamessformat -make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5654,35 +5623,17 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 37%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gausscubeformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gausscubeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Built target gausscubeformat -make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -MF CMakeFiles/gulpformat.dir/gulpformat.cpp.o.d -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp -In file included from /usr/include/c++/14/map:62, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: -/usr/include/c++/14/bits/stl_tree.h: In function 'std::pair std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_get_insert_hint_unique_pos(const_iterator, const key_type&) [with _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': -/usr/include/c++/14/bits/stl_tree.h:2208:5: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 2208 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5696,11 +5647,32 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/map:62, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: +/usr/include/c++/14/bits/stl_tree.h: In function 'std::pair std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_get_insert_hint_unique_pos(const_iterator, const key_type&) [with _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': +/usr/include/c++/14/bits/stl_tree.h:2208:5: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 2208 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 37%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp [ 38%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gausszmatformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 +[ 38%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fchkformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gausszmatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 38%] Built target gausszmatformat +make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 38%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -MF CMakeFiles/gulpformat.dir/gulpformat.cpp.o.d -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fchkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 38%] Built target fchkformat make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake "--color=" @@ -5709,6 +5681,38 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 38%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dhinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o -MF CMakeFiles/hinformat.dir/hinformat.cpp.o.d -o CMakeFiles/hinformat.dir/hinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp:16: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5726,13 +5730,11 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 38%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gaussformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 -[ 38%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gulpformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gaussformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gaussformat.so CMakeFiles/gaussformat.dir/gaussformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 38%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gausscubeformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gausscubeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 38%] Built target gaussformat +[ 38%] Built target gausscubeformat make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake "--color=" @@ -5741,16 +5743,18 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 39%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gulpformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 40%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/hinformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/hinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 39%] Built target gulpformat +[ 40%] Built target hinformat make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o +[ 41%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -MF CMakeFiles/molproformat.dir/molproformat.cpp.o.d -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, @@ -5769,6 +5773,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 41%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5786,23 +5792,53 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 41%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/hinformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/hinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 41%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gamessformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gamessformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Built target hinformat +[ 41%] Built target gamessformat make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake "--color=" +[ 41%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gulpformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 41%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -MF CMakeFiles/mopacformat.dir/mopacformat.cpp.o.d -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gulpformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 41%] Built target gulpformat +make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 41%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnwchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -MF CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o.d -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp +[ 41%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/jaguarformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5816,23 +5852,20 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 41%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/jaguarformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/jaguarformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 41%] Built target jaguarformat -make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend +make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build +make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnwchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -MF CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o.d -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp +[ 41%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5846,19 +5879,9 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 41%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/molproformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/molproformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Built target molproformat -make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -MF CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o.d -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp +[ 41%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_ops.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -5876,11 +5899,9 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 41%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pwscfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pwscfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/plugin_ops.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Built target pwscfformat +[ 41%] Built target plugin_ops make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake "--color=" @@ -5889,14 +5910,96 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 42%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -MF CMakeFiles/qchemformat.dir/qchemformat.cpp.o.d -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp -[ 43%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mopacformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mopacformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 42%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/molproformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/molproformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Built target mopacformat +[ 42%] Built target molproformat make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 42%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:18: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:16: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 42%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pwscfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pwscfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 42%] Built target pwscfformat +make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats 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-I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp:16: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 42%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gaussformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gaussformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gaussformat.so CMakeFiles/gaussformat.dir/gaussformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 42%] Built target gaussformat +make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 42%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -MF CMakeFiles/vaspformat.dir/vaspformat.cpp.o.d -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp:18: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/vector:65, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: /usr/include/c++/14/bits/stl_uninitialized.h: In function '_ForwardIterator std::__do_uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]': @@ -5904,11 +6007,6 @@ 113 | __do_uninit_copy(_InputIterator __first, _InputIterator __last, | ^~~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/14/bits/stl_uninitialized.h:185:15, inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/14/bits/stl_uninitialized.h:373:37, @@ -5962,7 +6060,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5972,14 +6070,54 @@ from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 42%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/turbomoleformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/turbomoleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 42%] Built target turbomoleformat +make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 42%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -MF CMakeFiles/xsfformat.dir/xsfformat.cpp.o.d -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp: In member function 'virtual bool OpenBabel::VASPFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:535:35: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = not_equal_to; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 535 | std::bind2nd(std::not_equal_to(), 0.0)); + | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/stl_function.h:1435: +/usr/include/c++/14/backward/binders.h:172:5: note: declared here + 172 | bind2nd(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:589:36: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = divides; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] + 589 | std::bind2nd(std::divides(), max / 100.0)); + | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/14/backward/binders.h:172:5: note: declared here + 172 | bind2nd(const _Operation& __fn, const _Tp& __x) + | ^~~~~~~ +[ 43%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mopacformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mopacformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 43%] Built target mopacformat +make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 43%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -MF CMakeFiles/zindoformat.dir/zindoformat.cpp.o.d -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5998,18 +6136,18 @@ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/nwchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Built target nwchemformat -make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend +make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build +make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp +[ 43%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6028,22 +6166,22 @@ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/qchemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Built target qchemformat -make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend +make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build +make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -MF CMakeFiles/vaspformat.dir/vaspformat.cpp.o.d -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp -[ 43%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/turbomoleformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/turbomoleformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 43%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -MF CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o.d -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp +[ 44%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/siestaformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 +[ 44%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xsfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6057,46 +6195,32 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 43%] Built target turbomoleformat -make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/siestaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 44%] Built target siestaformat +make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake "--color=" -[ 44%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/siestaformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build +make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 44%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -MF CMakeFiles/xsfformat.dir/xsfformat.cpp.o.d -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/siestaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 45%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xsfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 44%] Built target siestaformat -make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend +[ 45%] Built target xsfformat +make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build +make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 44%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -MF CMakeFiles/zindoformat.dir/zindoformat.cpp.o.d -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp: In member function 'virtual bool OpenBabel::VASPFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:535:35: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = not_equal_to; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 535 | std::bind2nd(std::not_equal_to(), 0.0)); - | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/stl_function.h:1435: -/usr/include/c++/14/backward/binders.h:172:5: note: declared here - 172 | bind2nd(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:589:36: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = divides; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] - 589 | std::bind2nd(std::divides(), max / 100.0)); - | ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/14/backward/binders.h:172:5: note: declared here - 172 | bind2nd(const _Operation& __fn, const _Tp& __x) - | ^~~~~~~ +[ 45%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DAPIInterface_EXPORTS -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -MF CMakeFiles/APIInterface.dir/APIInterface.cpp.o.d -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6110,10 +6234,22 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/zindoformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/zindoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 46%] Built target zindoformat +make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 46%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -MF CMakeFiles/CSRformat.dir/CSRformat.cpp.o.d -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6127,36 +6263,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 45%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/zindoformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/zindoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 45%] Built target zindoformat -make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 45%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp -[ 45%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xsfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xsfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 45%] Built target xsfformat -make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 45%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -MF CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o.d -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6173,7 +6283,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:14: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6193,6 +6303,19 @@ /usr/include/c++/14/bits/stl_tree.h:2456:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 2456 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/APIInterface.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/APIInterface.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 46%] Built target APIInterface +make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 46%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -MF CMakeFiles/PQSformat.dir/PQSformat.cpp.o.d -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp In file included from /usr/include/c++/14/map:63: In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', inlined from 'bool OpenBabel::GAMESSUKFormat::ReadVariables(std::istream&, double, std::string)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:480:26: @@ -6203,6 +6326,38 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 515 | std::tuple<>()); | ~~~~~~~~~~~~~~~ +[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/CSRformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/CSRformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 46%] Built target CSRformat +make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 47%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp:16: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 47%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/vaspformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineCartesian(OpenBabel::OBAtom*, std::vector >&, double)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:288:32: /usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 @@ -6230,6 +6385,34 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 515 | std::tuple<>()); | ~~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/vaspformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 47%] Built target vaspformat +make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 47%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineZmatrix(OpenBabel::OBMol&, OpenBabel::OBAtom*, std::vector >&, double, int*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:347:36: /usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 @@ -6284,23 +6467,10 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 515 | std::tuple<>()); | ~~~~~~~~~~~~~~~ -[ 45%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/vaspformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/vaspformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 45%] Built target vaspformat -make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6314,32 +6484,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/maeformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/maeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gamessukformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 -[ 46%] Built target maeformat -make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DAPIInterface_EXPORTS -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -MF CMakeFiles/APIInterface.dir/APIInterface.cpp.o.d -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gamessukformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Built target gamessukformat -make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -MF CMakeFiles/CSRformat.dir/CSRformat.cpp.o.d -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp In file included from /usr/include/c++/14/vector:65, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: /usr/include/c++/14/bits/stl_uninitialized.h: In function '_ForwardIterator std::__do_uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]': @@ -6380,52 +6524,10 @@ /usr/include/c++/14/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 137 | { return std::__do_uninit_copy(__first, __last, __result); } | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/APIInterface.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/APIInterface.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Built target APIInterface -make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake "--color=" +[ 48%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/PQSformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/PQSformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/PQSformat.so CMakeFiles/PQSformat.dir/PQSformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -MF CMakeFiles/PQSformat.dir/PQSformat.cpp.o.d -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/14/bits/stl_uninitialized.h:185:15, inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/14/bits/stl_uninitialized.h:373:37, @@ -6434,71 +6536,7 @@ /usr/include/c++/14/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 137 | { return std::__do_uninit_copy(__first, __last, __result); } | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/CSRformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/CSRformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Built target CSRformat -make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 47%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp:16: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 48%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/PQSformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/PQSformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/PQSformat.so CMakeFiles/PQSformat.dir/PQSformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 48%] Built target PQSformat -make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 48%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp -[ 48%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/orcaformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/orcaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 48%] Built target orcaformat make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake "--color=" @@ -6507,37 +6545,6 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 49%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o -MF CMakeFiles/acrformat.dir/acrformat.cpp.o.d -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:23: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ [ 50%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/alchemyformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/alchemyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 @@ -6551,40 +6558,24 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 50%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -MF CMakeFiles/amberformat.dir/amberformat.cpp.o.d -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp -[ 50%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/acrformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/acrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 50%] Built target acrformat -make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 50%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbalstformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -MF CMakeFiles/balstformat.dir/balstformat.cpp.o.d -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:23: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6598,36 +6589,64 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 50%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/orcaformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/orcaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 50%] Built target orcaformat +make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 50%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbalstformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -MF CMakeFiles/balstformat.dir/balstformat.cpp.o.d -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp [ 50%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/amberformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 +[ 50%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/maeformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/amberformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 50%] Built target amberformat +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/maeformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 50%] Built target maeformat make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake "--color=" +[ 50%] Built target amberformat +make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 51%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -MF CMakeFiles/bgfformat.dir/bgfformat.cpp.o.d -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp -[ 51%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/balstformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/balstformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 51%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o +[ 51%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/acrformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 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-D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/acrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 51%] Built target balstformat -make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend +[ 51%] Built target acrformat +make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build +make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 51%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -MF CMakeFiles/boxformat.dir/boxformat.cpp.o.d -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp +[ 51%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gamessukformat.so +[ 52%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6641,6 +6660,17 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gamessukformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 52%] Built target gamessukformat +make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 52%] Building CXX object src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacheformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -MF CMakeFiles/cacheformat.dir/cacheformat.cpp.o.d -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6658,36 +6688,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 51%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/boxformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 -[ 51%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/bgfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/boxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 51%] Built target boxformat -make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/bgfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target bgfformat -make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacheformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -MF CMakeFiles/cacheformat.dir/cacheformat.cpp.o.d -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6701,10 +6705,12 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/balstformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6718,13 +6724,9 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cacheformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 -[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/MCDLformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cacheformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/balstformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target cacheformat +[ 52%] Built target balstformat make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake "--color=" @@ -6733,34 +6735,10 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -MF CMakeFiles/carformat.dir/carformat.cpp.o.d -o CMakeFiles/carformat.dir/carformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/MCDLformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target MCDLformat -make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcccformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -MF CMakeFiles/cccformat.dir/cccformat.cpp.o.d -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp -[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cacaoformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cacaoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target cacaoformat -make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -MF CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o.d -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6777,7 +6755,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6791,28 +6769,37 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:18: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:17: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cccformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cccformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/bgfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 +[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/boxformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/bgfformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cacheformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 +[ 52%] Built target bgfformat +make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target cccformat +make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 52%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcccformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -MF CMakeFiles/cccformat.dir/cccformat.cpp.o.d -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/boxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 52%] Built target boxformat +make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cacheformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 52%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -MF CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o.d -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp +[ 52%] Built target cacheformat make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake "--color=" @@ -6821,46 +6808,18 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -MF CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o.d -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp -[ 53%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/carformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp: In static member function 'static bool OpenBabel::CHEM3D1Format::WriteChem3d(std::ostream&, OpenBabel::OBMol&, const char*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:309:52: warning: '%d' directive output may be truncated writing between 1 and 10 bytes into a region of size 4 [-Wformat-truncation=] - 309 | snprintf(type_name, sizeof(type_num), "%d",type_num); - | ^~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:309:51: note: directive argument in the range [-536870912, 536873461] - 309 | snprintf(type_name, sizeof(type_num), "%d",type_num); - | ^~~~ -In file included from /usr/include/stdio.h:970, - from /usr/include/c++/14/cstdio:42, - from /usr/include/c++/14/ext/string_conversions.h:45, - from /usr/include/c++/14/bits/basic_string.h:4154, - from /usr/include/c++/14/string:54: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'static bool OpenBabel::CHEM3D1Format::WriteChem3d(std::ostream&, OpenBabel::OBMol&, const char*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:309:21: -/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 4 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/carformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cacaoformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cacaoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 53%] Built target carformat +[ 52%] Built target cacaoformat make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 53%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp -[ 53%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chem3dformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6874,9 +6833,16 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chem3dformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 53%] Built target chem3dformat +make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 52%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp +[ 53%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/carformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/carformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 53%] Built target carformat make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake "--color=" @@ -6888,7 +6854,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6905,7 +6871,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6914,41 +6880,39 @@ from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 55%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemdrawct.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemdrawct.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 54%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/MCDLformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/MCDLformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 55%] Built target chemdrawct +[ 54%] Built target MCDLformat make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 55%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o +[ 54%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cccformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 +[ 54%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcofformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -MF CMakeFiles/cofformat.dir/cofformat.cpp.o.d -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp -[ 55%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemtoolformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemtoolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cccformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 55%] Built target chemtoolformat +[ 54%] Built target cccformat make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 55%] Building CXX object src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o -MF CMakeFiles/crkformat.dir/crkformat.cpp.o.d -o CMakeFiles/crkformat.dir/crkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6962,10 +6926,12 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 54%] Building CXX object src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o -MF CMakeFiles/crkformat.dir/crkformat.cpp.o.d -o CMakeFiles/crkformat.dir/crkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6979,29 +6945,46 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/map:62, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: -/usr/include/c++/14/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': -/usr/include/c++/14/bits/stl_tree.h:2456:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 2456 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 56%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/crkformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/crkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp: In static member function 'static bool OpenBabel::CHEM3D1Format::WriteChem3d(std::ostream&, OpenBabel::OBMol&, const char*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:309:52: warning: '%d' directive output may be truncated writing between 1 and 10 bytes into a region of size 4 [-Wformat-truncation=] + 309 | snprintf(type_name, sizeof(type_num), "%d",type_num); + | ^~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:309:51: note: directive argument in the range [-536870912, 536873461] + 309 | snprintf(type_name, sizeof(type_num), "%d",type_num); + | ^~~~ +In file included from /usr/include/stdio.h:970, + from /usr/include/c++/14/cstdio:42, + from /usr/include/c++/14/ext/string_conversions.h:45, + from /usr/include/c++/14/bits/basic_string.h:4154, + from /usr/include/c++/14/string:54: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'static bool OpenBabel::CHEM3D1Format::WriteChem3d(std::ostream&, OpenBabel::OBMol&, const char*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:309:21: +/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 4 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +[ 54%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chem3dformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chem3dformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Built target crkformat +[ 54%] Built target chem3dformat make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o +[ 54%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -MF CMakeFiles/cssrformat.dir/cssrformat.cpp.o.d -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp +[ 55%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemdrawct.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7015,50 +6998,46 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/map:63: -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'void OpenBabel::CIFData::ExtractCharges()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:891:39: -/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 514 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 515 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'void OpenBabel::CIFData::ExtractCharges()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:902:37: -/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 514 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 515 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -[ 56%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cofformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cofformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemdrawct.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Built target cofformat +[ 55%] Built target chemdrawct make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o +[ 55%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddlpolyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -MF CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o.d -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp -[ 56%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cssrformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cssrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 55%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemtoolformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemtoolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Built target cssrformat +[ 55%] Built target chemtoolformat make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o +[ 55%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, @@ -7080,7 +7059,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7094,37 +7073,21 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 56%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cifformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 56%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/crkformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/crkformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Built target cifformat +[ 56%] Built target crkformat make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 57%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp -[ 57%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/exyzformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/exyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 57%] Built target exyzformat -make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 57%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp -[ 57%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/dlpolyformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7132,27 +7095,23 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/sstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:16: + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/dlpolyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 57%] Built target dlpolyformat -make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 57%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfeatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -MF CMakeFiles/featformat.dir/featformat.cpp.o.d -o CMakeFiles/featformat.dir/featformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp +[ 57%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp +In file included from /usr/include/c++/14/map:62, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: +/usr/include/c++/14/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': +/usr/include/c++/14/bits/stl_tree.h:2456:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 2456 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7160,16 +7119,29 @@ from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/sstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:16: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 57%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cssrformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cssrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 57%] Built target cssrformat +make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 57%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7183,36 +7155,68 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 58%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/featformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/featformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 57%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cofformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1 +In file included from /usr/include/c++/14/map:63: +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'void OpenBabel::CIFData::ExtractCharges()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:891:39: +/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 514 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 515 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'void OpenBabel::CIFData::ExtractCharges()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:902:37: +/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 514 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 515 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cofformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 58%] Built target featformat -make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend +[ 57%] Built target cofformat +make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build +make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 58%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp -[ 58%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fastaformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fastaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 57%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfeatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -MF CMakeFiles/featformat.dir/featformat.cpp.o.d -o CMakeFiles/featformat.dir/featformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp +[ 57%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/dlpolyformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 +[ 57%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/exyzformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/dlpolyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 58%] Built target fastaformat +[ 57%] Built target dlpolyformat +make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/exyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake "--color=" +[ 57%] Built target exyzformat make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 57%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o +[ 58%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -MF CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o.d -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7226,49 +7230,34 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fhformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 -[ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fastsearchformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fhformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 58%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fastaformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fastaformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Built target fhformat -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fastsearchformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 58%] Built target fastaformat make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake "--color=" -[ 59%] Built target fastsearchformat -make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build +[ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/featformat.so make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 [ 59%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/featformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 59%] Built target featformat +make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7282,6 +7271,23 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 59%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp +[ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fastsearchformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7295,11 +7301,9 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fingerprintformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fingerprintformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fastsearchformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Built target fingerprintformat +[ 59%] Built target fastsearchformat make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake "--color=" @@ -7311,7 +7315,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7325,36 +7329,36 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 60%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/freefracformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 -[ 60%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fpsformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/freefracformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fpsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fhformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 +[ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fingerprintformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fhformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 60%] Built target freefracformat +[ 59%] Built target fhformat make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake "--color=" -[ 60%] Built target fpsformat -make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 60%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fingerprintformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 60%] Built target fingerprintformat +make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp -[ 61%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o +[ 60%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgroformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/groformat.dir/groformat.cpp.o -MF CMakeFiles/groformat.dir/groformat.cpp.o.d -o CMakeFiles/groformat.dir/groformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp:54: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7385,36 +7389,79 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/ghemicalformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/ghemicalformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp:54: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 60%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fpsformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 +[ 60%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cifformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 +[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/freefracformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/fpsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target ghemicalformat +[ 61%] Built target fpsformat make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 61%] Built target cifformat +make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake "--color=" [ 61%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlmpdatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -MF CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o.d -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/freefracformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 61%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp +[ 61%] Built target freefracformat +make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 61%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -MF CMakeFiles/mdffformat.dir/mdffformat.cpp.o.d -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp [ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gromos96format.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/gromos96format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Built target gromos96format -make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend +make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build +make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp +[ 61%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -MF CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o.d -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7431,7 +7478,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7445,56 +7492,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/map:62, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: -/usr/include/c++/14/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': -/usr/include/c++/14/bits/stl_tree.h:2456:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 2456 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/map:63: -/usr/include/c++/14/bits/stl_map.h: In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]': -/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 514 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 515 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'virtual bool OpenBabel::LMPDATFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:104:21: -/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 514 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 515 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'virtual bool OpenBabel::LMPDATFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:374:28: -/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 514 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 515 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/groformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/groformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target groformat -make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -MF CMakeFiles/mdffformat.dir/mdffformat.cpp.o.d -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7508,19 +7509,19 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/lmpdatformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/lmpdatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/ghemicalformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/ghemicalformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target lmpdatformat -make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend +[ 61%] Built target ghemicalformat +make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build +make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -MF CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o.d -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp +[ 61%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -MF CMakeFiles/mmodformat.dir/mmodformat.cpp.o.d -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7538,25 +7539,31 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/groformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/groformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 61%] Built target groformat +make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 61%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -MF CMakeFiles/moldenformat.dir/moldenformat.cpp.o.d -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp +In file included from /usr/include/c++/14/map:62, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: +/usr/include/c++/14/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': +/usr/include/c++/14/bits/stl_tree.h:2456:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 2456 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/map:62, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: /usr/include/c++/14/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': /usr/include/c++/14/bits/stl_tree.h:2456:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 2456 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 62%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/lpmdformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/lpmdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Built target lpmdformat -make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -MF CMakeFiles/mmodformat.dir/mmodformat.cpp.o.d -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7574,6 +7581,49 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/map:63: +/usr/include/c++/14/bits/stl_map.h: In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]': +/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 514 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 515 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:35: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:27: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'virtual bool OpenBabel::LMPDATFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:104:21: +/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 514 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 515 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'virtual bool OpenBabel::LMPDATFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:374:28: +/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 514 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 515 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/map:62, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: /usr/include/c++/14/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': @@ -7617,67 +7667,34 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 515 | std::tuple<>()); | ~~~~~~~~~~~~~~~ -[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mmodformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mmodformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Built target mmodformat -make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -MF CMakeFiles/moldenformat.dir/moldenformat.cpp.o.d -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp -[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mdffformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mdffformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/lmpdatformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/lmpdatformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Built target mdffformat +[ 61%] Built target lmpdatformat make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o +[ 61%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp -In file included from /usr/include/c++/14/map:63: -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'virtual bool OpenBabel::mmCIFFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:862:41: -/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 514 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 515 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'virtual bool OpenBabel::mmCIFFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:1002:66: -/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 514 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 515 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:35: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:27: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 62%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mmodformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mmodformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 62%] Built target mmodformat +make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 62%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -MF CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o.d -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp +[ 62%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mdffformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7695,31 +7712,16 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mmcifformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mmcifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Built target mmcifformat -make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -MF CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o.d -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp -[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mpdformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mpdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mdffformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Built target mpdformat +[ 62%] Built target mdffformat make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o +[ 63%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, @@ -7738,6 +7740,33 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mpdformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mpdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +In file included from /usr/include/c++/14/map:63: +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'virtual bool OpenBabel::mmCIFFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:862:41: +/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 514 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 515 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'virtual bool OpenBabel::mmCIFFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:1002:66: +/usr/include/c++/14/bits/stl_map.h:513:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 513 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 514 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 515 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +[ 63%] Built target mpdformat +make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7755,45 +7784,28 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mpqcformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpqcformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mpqcformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target mpqcformat -make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o +[ 63%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -MF CMakeFiles/msmsformat.dir/msmsformat.cpp.o.d -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp -[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/moldenformat.so +[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/moldenformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 -[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/msiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/moldenformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target moldenformat +[ 63%] Built target moldenformat make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o +[ 63%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -MF CMakeFiles/opendxformat.dir/opendxformat.cpp.o.d -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/msiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target msiformat -make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp +[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/lpmdformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 +[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mmcifformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:27: @@ -7807,6 +7819,54 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/lpmdformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mpqcformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpqcformat.dir/link.txt --verbose=1 +[ 64%] Built target lpmdformat +make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mmcifformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Built target mmcifformat +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/mpqcformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake "--color=" +[ 64%] Built target mpqcformat +make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/msiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 +[ 64%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/msiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Built target msiformat +make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7824,6 +7884,14 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/msmsformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/msmsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Built target msmsformat +make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7841,19 +7909,11 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/msmsformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/msmsformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target msmsformat -make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build +make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp +[ 65%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7871,32 +7931,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/outformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/outformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target outformat -make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp -[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/opendxformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/opendxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target opendxformat -make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7914,19 +7948,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pcmodelformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pcmodelformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target pcmodelformat -make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:30: @@ -7957,50 +7978,58 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pointcloudformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pointcloudformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/opendxformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 +[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/outformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/opendxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target pointcloudformat +[ 65%] Built target opendxformat make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake "--color=" -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:52: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 345 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); - | ^ -In file included from /usr/include/stdio.h:970, - from /usr/include/c++/14/cstdio:42, - from /usr/include/c++/14/ext/string_conversions.h:45, - from /usr/include/c++/14/bits/basic_string.h:4154, - from /usr/include/c++/14/string:54: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:15: -/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:60: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 363 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); - | ^ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:19: -/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/outformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp +[ 65%] Built target outformat +make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dshelxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -MF CMakeFiles/shelxformat.dir/shelxformat.cpp.o.d -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp +[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pcmodelformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pcmodelformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Built target pcmodelformat +make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmileyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -MF CMakeFiles/smileyformat.dir/smileyformat.cpp.o.d -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp +[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pointcloudformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pointcloudformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Built target pointcloudformat +make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8018,19 +8047,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/posformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/posformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target posformat -make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dshelxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -MF CMakeFiles/shelxformat.dir/shelxformat.cpp.o.d -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8048,17 +8064,30 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); - | ^ +[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/posformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/posformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Built target posformat +make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:52: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 345 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); + | ^ In file included from /usr/include/stdio.h:970, from /usr/include/c++/14/cstdio:42, from /usr/include/c++/14/ext/string_conversions.h:45, from /usr/include/c++/14/bits/basic_string.h:4154, from /usr/include/c++/14/string:54: In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:21: + inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:15: /usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -8066,34 +8095,19 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:66: warning: '%-3s' directive output may be truncated writing between 3 and 15 bytes into a region of size 9 [-Wformat-truncation=] - 528 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); - | ^~~~ ~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:60: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 363 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); + | ^ In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:29: -/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 17 bytes into a destination of size 10 + inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:19: +/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 69 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 70 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ -[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/shelxformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/shelxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target shelxformat -make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmileyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -MF CMakeFiles/smileyformat.dir/smileyformat.cpp.o.d -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp -[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pqrformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8111,17 +8125,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pqrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target pqrformat -make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:32: @@ -8135,19 +8138,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pdbqtformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pdbqtformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Built target pdbqtformat -make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8160,11 +8150,44 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); + | ^ +In file included from /usr/include/stdio.h:970, + from /usr/include/c++/14/cstdio:42, + from /usr/include/c++/14/ext/string_conversions.h:45, + from /usr/include/c++/14/bits/basic_string.h:4154, + from /usr/include/c++/14/string:54: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:21: +/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:66: warning: '%-3s' directive output may be truncated writing between 3 and 15 bytes into a region of size 9 [-Wformat-truncation=] + 528 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); + | ^~~~ ~~~ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:29: +/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 17 bytes into a destination of size 10 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/shelxformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 [ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/stlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/stlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/shelxformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Built target stlformat +[ 66%] Built target shelxformat make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake "--color=" @@ -8173,6 +8196,17 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 66%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -MF CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o.d -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/stlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Built target stlformat +make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8190,34 +8224,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/thermoformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/thermoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Built target thermoformat -make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp -[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/smileyformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/smileyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Built target smileyformat -make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp -[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/tinkerformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8235,9 +8241,24 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/tinkerformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pqrformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pqrformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Built target pqrformat +make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp +[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/thermoformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/thermoformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Built target tinkerformat +[ 66%] Built target thermoformat make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake "--color=" @@ -8246,6 +8267,14 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 67%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -MF CMakeFiles/wlnformat.dir/wlnformat.cpp.o.d -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp +[ 68%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/unichemformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/unichemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 68%] Built target unichemformat +make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8263,6 +8292,11 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 68%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxedformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -MF CMakeFiles/xedformat.dir/xedformat.cpp.o.d -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8280,24 +8314,11 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 68%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/unichemformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/unichemformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 68%] Built target unichemformat -make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 68%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxedformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -MF CMakeFiles/xedformat.dir/xedformat.cpp.o.d -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp -[ 68%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/viewmolformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/viewmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 68%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pdbqtformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pdbqtformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 68%] Built target viewmolformat +[ 68%] Built target pdbqtformat make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake "--color=" @@ -8306,8 +8327,10 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -MF CMakeFiles/xyzformat.dir/xyzformat.cpp.o.d -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp -[ 69%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -MF CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o.d -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wln-nextmove.cpp +[ 69%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/tinkerformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 +[ 69%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/viewmolformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8325,6 +8348,30 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/tinkerformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 69%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -MF CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o.d -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wln-nextmove.cpp +[ 69%] Built target tinkerformat +make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/viewmolformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 69%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dyasaraformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -MF CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o.d -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp +[ 69%] Built target viewmolformat +make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drxnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -MF CMakeFiles/rxnformat.dir/rxnformat.cpp.o.d -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8342,19 +8389,19 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 69%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xedformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xedformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/smileyformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/smileyformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Built target xedformat -make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend +[ 70%] Built target smileyformat +make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build +make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dyasaraformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -MF CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o.d -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp +[ 70%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -MF CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o.d -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8372,50 +8419,19 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 69%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xyzformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Built target xyzformat -make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 70%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drxnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -MF CMakeFiles/rxnformat.dir/rxnformat.cpp.o.d -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp: In member function 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:36: warning: '__builtin___snprintf_chk' output truncated before the last format character [-Wformat-truncation=] - 572 | snprintf(&buffer[12], 4, "%4d",res->GetNum()); } - | ^ -In file included from /usr/include/stdio.h:970, - from /usr/include/c++/14/cstdio:42, - from /usr/include/c++/14/ext/string_conversions.h:45, - from /usr/include/c++/14/bits/basic_string.h:4154, - from /usr/include/c++/14/string:54: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:15: -/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 12 bytes into a destination of size 4 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -[ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/yasaraformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/yasaraformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xedformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xedformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 70%] Built target yasaraformat -make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend +[ 70%] Built target xedformat +make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build +make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 70%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -MF CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o.d -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp +[ 70%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -MF CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o.d -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp:26: @@ -8444,24 +8460,29 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/wlnformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/wlnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 70%] Built target wlnformat -make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 70%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -MF CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o.d -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp -[ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/rxnformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/rxnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xyzformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xyzformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 70%] Built target rxnformat +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp: In member function 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:36: warning: '__builtin___snprintf_chk' output truncated before the last format character [-Wformat-truncation=] + 572 | snprintf(&buffer[12], 4, "%4d",res->GetNum()); } + | ^ +In file included from /usr/include/stdio.h:970, + from /usr/include/c++/14/cstdio:42, + from /usr/include/c++/14/ext/string_conversions.h:45, + from /usr/include/c++/14/bits/basic_string.h:4154, + from /usr/include/c++/14/string:54: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:15: +/usr/include/arm-linux-gnueabihf/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 12 bytes into a destination of size 4 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +[ 70%] Built target xyzformat make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake "--color=" @@ -8470,6 +8491,12 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -MF CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o.d -o CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp +[ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/yasaraformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 +[ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/rxnformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/yasaraformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:31: @@ -8481,54 +8508,37 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:17: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 71%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/rinchiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/rinchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 71%] Built target rinchiformat +[ 70%] Built target yasaraformat make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/rxnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 71%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o +[ 70%] Built target rxnformat cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -MF CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o.d -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp +make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 71%] Building CXX object src/formats/CMakeFiles/png2format.dir/png2format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -MF CMakeFiles/png2format.dir/png2format.cpp.o.d -o CMakeFiles/png2format.dir/png2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:17: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 71%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemdrawcdx.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemdrawcdx.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 71%] Built target chemdrawcdx -make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 72%] Building CXX object src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -MF CMakeFiles/png2format.dir/png2format.cpp.o.d -o CMakeFiles/png2format.dir/png2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8546,30 +8556,32 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 72%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/rsmiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/rsmiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 71%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/wlnformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:23: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:17: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/wlnformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 72%] Built target rsmiformat -[ 72%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp +[ 71%] Built target wlnformat make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 73%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o +[ 72%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp -[ 73%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/png2format.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/png2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 73%] Built target png2format -[ 73%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -[ 73%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemkinformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 +[ 73%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/rinchiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, @@ -8587,9 +8599,9 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemkinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/rinchiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 73%] Built target chemkinformat +[ 73%] Built target rinchiformat make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake "--color=" @@ -8598,59 +8610,27 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 73%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -MF CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:29: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:19: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 73%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -[ 73%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cdxmlformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cdxmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 73%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemdrawcdx.so +[ 73%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemdrawcdx.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 73%] Built target cdxmlformat +[ 73%] Built target chemdrawcdx make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 73%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp [ 73%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -MF CMakeFiles/pubchem.dir/xml/pubchem.cpp.o.d -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8659,15 +8639,15 @@ from /usr/include/c++/14/bits/ios_base.h:41, from /usr/include/c++/14/ios:44, from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:19: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8681,8 +8661,11 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 73%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -MF CMakeFiles/pubchem.dir/xml/xml.cpp.o.d -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +[ 73%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/rsmiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/rsmiformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 73%] Built target rsmiformat make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake "--color=" @@ -8694,7 +8677,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8725,21 +8708,36 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 74%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -[ 75%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pubchem.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pubchem.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pubchem.so CMakeFiles/pubchem.dir/xml/pubchem.cpp.o CMakeFiles/pubchem.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 74%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cdxmlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 +[ 74%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/png2format.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cdxmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 75%] Built target pubchem +[ 74%] Built target cdxmlformat make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 76%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o +[ 74%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +[ 75%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/png2format.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 75%] Built target png2format +make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 76%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp +[ 76%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -MF CMakeFiles/pubchem.dir/xml/xml.cpp.o.d -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, @@ -8760,30 +8758,20 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:15: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 76%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xmlformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 76%] Built target xmlformat -make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 77%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8797,56 +8785,38 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 77%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cmlformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 77%] Built target cmlformat -make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 77%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/stl_tree.h:65, - from /usr/include/c++/14/map:62, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:17: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 77%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:15: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 77%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cmlreactformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cmlreactformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 76%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xmlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/xmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 76%] Built target xmlformat +make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 76%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp +[ 77%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pubchem.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pubchem.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pubchem.so CMakeFiles/pubchem.dir/xml/pubchem.cpp.o CMakeFiles/pubchem.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 77%] Built target cmlreactformat +[ 77%] Built target pubchem make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake "--color=" @@ -8855,6 +8825,14 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 77%] Building CXX object tools/CMakeFiles/obabel.dir/obabel.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obabel.dir/obabel.cpp.o -MF CMakeFiles/obabel.dir/obabel.cpp.o.d -o CMakeFiles/obabel.dir/obabel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp +[ 77%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemkinformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemkinformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 77%] Built target chemkinformat +make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake "--color=" /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:29: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ @@ -8867,6 +8845,24 @@ /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:418:11: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 418 | << __TIME__ << endl; | ^~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 78%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -MF CMakeFiles/obconformer.dir/obconformer.cpp.o.d -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/stl_tree.h:65, + from /usr/include/c++/14/map:62, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:17: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:43: @@ -8883,19 +8879,17 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 77%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemdoodlejsonformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemdoodlejsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 77%] Built target chemdoodlejsonformat -make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 78%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -MF CMakeFiles/obconformer.dir/obconformer.cpp.o.d -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp:25: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:22: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ [ 78%] Linking CXX executable ../bin/obabel cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obabel.dir/link.d CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 @@ -8909,91 +8903,103 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 78%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -MF CMakeFiles/obenergy.dir/obenergy.cpp.o.d -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp:25: +[ 78%] Linking CXX executable ../bin/obconformer +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obconformer.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obconformer.dir/link.d CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 78%] Built target obconformer +make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 78%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obfit.dir/obfit.cpp.o -MF CMakeFiles/obfit.dir/obfit.cpp.o.d -o CMakeFiles/obfit.dir/obfit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:25: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 78%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:28: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:37: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:35: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 78%] Linking CXX executable ../bin/obconformer -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obconformer.dir/link.txt --verbose=1 +[ 78%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp [ 79%] Linking CXX executable ../bin/obenergy cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obenergy.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obconformer.dir/link.d CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 79%] Built target obconformer -make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obenergy.dir/link.d CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 79%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obfit.dir/obfit.cpp.o -MF CMakeFiles/obfit.dir/obfit.cpp.o.d -o CMakeFiles/obfit.dir/obfit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp -[ 79%] Built target obenergy -make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 79%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obfitall.dir/obfitall.cpp.o -MF CMakeFiles/obfitall.dir/obfitall.cpp.o.d -o CMakeFiles/obfitall.dir/obfitall.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:37: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:35: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obenergy.dir/link.d CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 79%] Built target obenergy +make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:40: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:35: +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 79%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pubchemjsonformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchemjsonformat.dir/link.txt --verbose=1 -[ 79%] Linking CXX executable ../bin/obfitall -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfitall.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pubchemjsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 79%] Linking CXX executable ../bin/obfit -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1 -[ 79%] Built target pubchemjsonformat +make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 79%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obfitall.dir/obfitall.cpp.o -MF CMakeFiles/obfitall.dir/obfitall.cpp.o.d -o CMakeFiles/obfitall.dir/obfitall.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp +[ 79%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemdoodlejsonformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 +[ 79%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cmlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/chemdoodlejsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 79%] Built target chemdoodlejsonformat make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake "--color=" @@ -9002,9 +9008,9 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obgen.dir/obgen.cpp.o -MF CMakeFiles/obgen.dir/obgen.cpp.o.d -o CMakeFiles/obgen.dir/obgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obfitall.dir/link.d CMakeFiles/obfitall.dir/obfitall.cpp.o -o ../bin/obfitall ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cmlformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 80%] Built target obfitall +[ 80%] Built target cmlformat make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake "--color=" @@ -9013,17 +9019,58 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 80%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obminimize.dir/obminimize.cpp.o -MF CMakeFiles/obminimize.dir/obminimize.cpp.o.d -o CMakeFiles/obminimize.dir/obminimize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obfit.dir/link.d CMakeFiles/obfit.dir/obfit.cpp.o -o ../bin/obfit ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 80%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cmlreactformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:40: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:35: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 80%] Linking CXX executable ../bin/obfit +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/cmlreactformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 80%] Built target obfit +[ 80%] Built target cmlreactformat make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obfit.dir/link.d CMakeFiles/obfit.dir/obfit.cpp.o -o ../bin/obfit ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 80%] Built target obfit +make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake "--color=" [ 81%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obmm.dir/obmm.cpp.o -MF CMakeFiles/obmm.dir/obmm.cpp.o.d -o CMakeFiles/obmm.dir/obmm.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 81%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -MF CMakeFiles/obprobe.dir/obprobe.cpp.o.d -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:58: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:54: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:32: @@ -9052,44 +9099,70 @@ | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:58: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/bits/refwrap.h:39, from /usr/include/c++/14/vector:68, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:54: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:28: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 81%] Linking CXX executable ../bin/obfitall +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfitall.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obfitall.dir/link.d CMakeFiles/obfitall.dir/obfitall.cpp.o -o ../bin/obfitall ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 81%] Built target obfitall +make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 81%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obprop.dir/obprop.cpp.o -MF CMakeFiles/obprop.dir/obprop.cpp.o.d -o CMakeFiles/obprop.dir/obprop.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp [ 81%] Linking CXX executable ../bin/obgen cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgen.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obgen.dir/link.d CMakeFiles/obgen.dir/obgen.cpp.o -o ../bin/obgen ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 81%] Built target obgen +make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake "--color=" +[ 81%] Linking CXX executable ../bin/obprobe +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 81%] Linking CXX executable ../bin/obminimize cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags 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-fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -MF CMakeFiles/obrotamer.dir/obrotamer.cpp.o.d -o CMakeFiles/obrotamer.dir/obrotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obprobe.dir/link.d CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obminimize.dir/link.d CMakeFiles/obminimize.dir/obminimize.cpp.o -o ../bin/obminimize ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 81%] Built target obgen -make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend +[ 81%] Built target obprobe +make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake "--color=" [ 81%] Built target obminimize -make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend +make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build +make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build +make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 81%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -MF CMakeFiles/obprobe.dir/obprobe.cpp.o.d -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp -[ 81%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obprop.dir/obprop.cpp.o -MF CMakeFiles/obprop.dir/obprop.cpp.o.d -o CMakeFiles/obprop.dir/obprop.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp -[ 81%] Linking CXX executable ../bin/obmm +[ 82%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -MF CMakeFiles/obrotate.dir/obrotate.cpp.o.d -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp +[ 82%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obsym.dir/obsym.cpp.o -MF CMakeFiles/obsym.dir/obsym.cpp.o.d -o CMakeFiles/obsym.dir/obsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp +[ 82%] Linking CXX executable ../bin/obmm cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obmm.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:29: @@ -9105,28 +9178,23 @@ | ^~~~~~~~~~~~~~~ /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obmm.dir/link.d CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 81%] Built target obmm -make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend +[ 82%] Built target obmm +make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build +make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 81%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -MF CMakeFiles/obrotamer.dir/obrotamer.cpp.o.d -o CMakeFiles/obrotamer.dir/obrotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:32: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:28: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 82%] Building CXX object tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp +[ 82%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pubchemjsonformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchemjsonformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/pubchemjsonformat.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 82%] Built target pubchemjsonformat +make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:26: @@ -9140,34 +9208,11 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 82%] Linking CXX executable ../bin/obprop -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 -[ 82%] Linking CXX executable ../bin/obprobe -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obprop.dir/link.d CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 82%] Built target obprop -make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 83%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -MF CMakeFiles/obrotate.dir/obrotate.cpp.o.d -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obprobe.dir/link.d CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 83%] Built target obprobe -make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/build +make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 83%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obsym.dir/obsym.cpp.o -MF CMakeFiles/obsym.dir/obsym.cpp.o.d -o CMakeFiles/obsym.dir/obsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp -[ 83%] Linking CXX executable ../bin/obrotamer -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 +[ 82%] Building CXX object tools/CMakeFiles/obthermo.dir/obthermo.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obthermo.dir/obthermo.cpp.o -MF CMakeFiles/obthermo.dir/obthermo.cpp.o.d -o CMakeFiles/obthermo.dir/obthermo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:29: @@ -9181,8 +9226,19 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obrotamer.dir/link.d CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 83%] Linking CXX executable ../bin/obprop +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obprop.dir/link.d CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 83%] Built target obprop +make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obdistgen.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 83%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -MF CMakeFiles/obdistgen.dir/obdistgen.cpp.o.d -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:43: @@ -9196,28 +9252,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 83%] Built target obrotamer -make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 83%] Building CXX object tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp [ 84%] Linking CXX executable ../bin/obsym cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obsym.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obsym.dir/link.d CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obsym -make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir 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/usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obthermo.dir/obthermo.cpp.o -MF CMakeFiles/obthermo.dir/obthermo.cpp.o.d -o CMakeFiles/obthermo.dir/obthermo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:26: @@ -9231,19 +9267,19 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 84%] Linking CXX executable ../bin/obrotate -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obrotate.dir/link.d CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obsym.dir/link.d CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obrotate -make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend +[ 84%] Built target obsym +make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obdistgen.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/build +make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -MF CMakeFiles/obdistgen.dir/obdistgen.cpp.o.d -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp +[ 84%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obgrep.dir/obgrep.cpp.o -MF CMakeFiles/obgrep.dir/obgrep.cpp.o.d -o CMakeFiles/obgrep.dir/obgrep.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp +[ 84%] Linking CXX executable ../bin/obrotamer +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:27: @@ -9257,24 +9293,9 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 84%] Linking CXX executable ../bin/obtautomer -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obtautomer.dir/link.d CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obtautomer -make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obgrep.dir/obgrep.cpp.o -MF CMakeFiles/obgrep.dir/obgrep.cpp.o.d -o CMakeFiles/obgrep.dir/obgrep.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp -[ 84%] Linking CXX executable ../bin/obthermo -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obthermo.dir/link.d CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obrotamer.dir/link.d CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obthermo +[ 84%] Built target obrotamer make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obspectrophore.dir/DependInfo.cmake "--color=" @@ -9283,6 +9304,8 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Building CXX object tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -MF CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o.d -o CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp +[ 84%] Linking CXX executable ../bin/obtautomer +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:29: @@ -9296,6 +9319,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obtautomer.dir/link.d CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp:28: @@ -9309,6 +9334,43 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 84%] Built target obtautomer +make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obrms.dir/obrms.cpp.o -MF CMakeFiles/obrms.dir/obrms.cpp.o.d -o CMakeFiles/obrms.dir/obrms.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp +[ 84%] Linking CXX executable ../bin/obrotate +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 +[ 84%] Linking CXX executable ../bin/obthermo +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obrotate.dir/link.d CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Built target obrotate +make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -MF CMakeFiles/obgui.dir/OBGUI.cpp.o.d -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obthermo.dir/link.d CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Built target obthermo +make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/test_runner.cpp.o -MF CMakeFiles/test_runner.dir/test_runner.cpp.o.d -o CMakeFiles/test_runner.dir/test_runner.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/test_runner.cpp +[ 84%] Linking CXX executable ../bin/obgrep +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp:10: @@ -9325,32 +9387,19 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 84%] Linking CXX executable ../bin/obgrep -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obgrep.dir/link.d CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Built target obgrep -make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT tools/CMakeFiles/obrms.dir/obrms.cpp.o -MF CMakeFiles/obrms.dir/obrms.cpp.o.d -o CMakeFiles/obrms.dir/obrms.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp -[ 84%] Linking CXX executable ../bin/obdistgen -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obdistgen.dir/link.d CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obdistgen -make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend +make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build +make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -MF CMakeFiles/obgui.dir/OBGUI.cpp.o.d -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp +[ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aligntest.cpp.o -MF CMakeFiles/test_runner.dir/aligntest.cpp.o.d -o CMakeFiles/test_runner.dir/aligntest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp +[ 84%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -MF CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp:33: @@ -9364,40 +9413,19 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 84%] Linking CXX executable ../bin/obspectrophore -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obspectrophore.dir/link.d CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obspectrophore -make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/test_runner.cpp.o -MF CMakeFiles/test_runner.dir/test_runner.cpp.o.d -o CMakeFiles/test_runner.dir/test_runner.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/test_runner.cpp -[ 84%] Linking CXX executable ../bin/obrms -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 -[ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aligntest.cpp.o -MF CMakeFiles/test_runner.dir/aligntest.cpp.o.d -o CMakeFiles/test_runner.dir/aligntest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obrms.dir/link.d CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obrms -make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake "--color=" +[ 84%] Linking CXX executable ../bin/obdistgen +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obdistgen.dir/link.d CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -MF CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp +[ 84%] Built target obdistgen +make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:30: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /usr/include/c++/14/string:49, from /usr/include/c++/14/bits/locale_classes.h:40, from /usr/include/c++/14/bits/ios_base.h:41, @@ -9408,6 +9436,12 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -MF CMakeFiles/roundtrip.dir/roundtrip.cpp.o.d -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9425,38 +9459,18 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/wx-3.2/wx/stringimpl.h:66, - from /usr/include/wx-3.2/wx/unichar.h:15, - from /usr/include/wx-3.2/wx/strvararg.h:19, - from /usr/include/wx-3.2/wx/string.h:37, - from /usr/include/wx-3.2/wx/memory.h:15, - from /usr/include/wx-3.2/wx/object.h:19, - from /usr/include/wx-3.2/wx/tokenzr.h:14, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:20: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 84%] Linking CXX executable ../bin/obspectrophore +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 [ 85%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -MF CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp -[ 85%] Linking CXX executable ../bin/test_inchiwrite -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/test_inchiwrite.dir/link.d CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 85%] Built target test_inchiwrite -make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake "--color=" +[ 85%] Linking CXX executable ../bin/obrms +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obspectrophore.dir/link.d CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build +[ 85%] Built target obspectrophore +make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 85%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -MF CMakeFiles/roundtrip.dir/roundtrip.cpp.o.d -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake "--color=" In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:29: @@ -9470,35 +9484,50 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 85%] Linking CXX executable ../bin/roundtrip -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/roundtrip.dir/link.d CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 85%] Built target roundtrip -make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 85%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_python_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.13 -I/usr/lib/arm-linux-gnueabihf/perl/5.40/CORE -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -MF CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o.d -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obrms.dir/link.d CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 85%] Built target obrms +make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 85%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.13 -I/usr/lib/arm-linux-gnueabihf/perl/5.40/CORE -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp +[ 85%] Linking CXX executable ../bin/roundtrip +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/roundtrip.dir/link.d CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 85%] Built target roundtrip [ 85%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aliastest.cpp.o -MF CMakeFiles/test_runner.dir/aliastest.cpp.o.d -o CMakeFiles/test_runner.dir/aliastest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp:14: +[ 85%] Linking CXX executable ../bin/test_inchiwrite +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/test_inchiwrite.dir/link.d CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 85%] Built target test_inchiwrite +[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/automorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: + from /usr/include/wx-3.2/wx/stringimpl.h:66, + from /usr/include/wx-3.2/wx/unichar.h:15, + from /usr/include/wx-3.2/wx/strvararg.h:19, + from /usr/include/wx-3.2/wx/string.h:37, + from /usr/include/wx-3.2/wx/memory.h:15, + from /usr/include/wx-3.2/wx/object.h:19, + from /usr/include/wx-3.2/wx/tokenzr.h:14, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:20: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -9514,8 +9543,23 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/automorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp:14: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9573,23 +9617,22 @@ | ^~~~~~~~~~~~~~~ [ 86%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/buildertest.cpp.o -MF CMakeFiles/test_runner.dir/buildertest.cpp.o.d -o CMakeFiles/test_runner.dir/buildertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp +[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/ostream:40, - from /usr/include/c++/14/iostream:41, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: + from /usr/include/c++/14/stdexcept:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:46983:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 46983 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); @@ -9597,14 +9640,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 87%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/stdwx.cpp -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9618,14 +9657,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp -[ 87%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -MF CMakeFiles/obgui.dir/optswx.cpp.o.d -o CMakeFiles/obgui.dir/optswx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9639,12 +9674,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -MF CMakeFiles/test_runner.dir/canonstabletest.cpp.o.d -o CMakeFiles/test_runner.dir/canonstabletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9658,50 +9691,67 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp: In function 'int canonstabletest(int, char**)': -/build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:45:26: warning: 'void std::random_shuffle(_RAIter, _RAIter) [with _RAIter = __gnu_cxx::__normal_iterator >]' is deprecated: use 'std::shuffle' instead [-Wdeprecated-declarations] - 45 | std::random_shuffle(atoms.begin(), atoms.end()); - | ~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/algorithm:61, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:9: -/usr/include/c++/14/bits/stl_algo.h:4492:5: note: declared here - 4492 | random_shuffle(_RandomAccessIterator __first, _RandomAccessIterator __last) - | ^~~~~~~~~~~~~~ -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_new_Dummy(PerlInterpreter*, CV*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11000:45: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11000 | XS(_wrap_new_Dummy) { { int argvi = 0; std::binary_function< char const *,char const *,bool > *result = 0 ; dXSARGS; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:20: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:81: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_delete_Dummy(PerlInterpreter*, CV*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:10: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:74: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11012:36: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11012 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -MF CMakeFiles/test_runner.dir/canonstabletest.cpp.o.d -o CMakeFiles/test_runner.dir/canonstabletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp +[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./optswx.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/14/string:49, - from /usr/include/wx-3.2/wx/stringimpl.h:66, - from /usr/include/wx-3.2/wx/unichar.h:15, - from /usr/include/wx-3.2/wx/strvararg.h:19, - from /usr/include/wx-3.2/wx/string.h:37, - from /usr/include/wx-3.2/wx/memory.h:15, - from /usr/include/wx-3.2/wx/object.h:19, - from /usr/include/wx-3.2/wx/tokenzr.h:14, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:19: + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/ostream:40, + from /usr/include/c++/14/iostream:41, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp: In member function 'char* DynOptionswx::strcasestr(const char*, const char*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:394:27: warning: ISO C++17 does not allow 'register' storage class specifier [-Wregister] - 394 | register unsigned char *h, *n, *hc, *nc; - | ^ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:394:31: warning: ISO C++17 does not allow 'register' storage class specifier [-Wregister] - 394 | register unsigned char *h, *n, *hc, *nc; - | ^ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:394:35: warning: ISO C++17 does not allow 'register' storage class specifier [-Wregister] - 394 | register unsigned char *h, *n, *hc, *nc; - | ^~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:394:40: warning: ISO C++17 does not allow 'register' storage class specifier [-Wregister] - 394 | register unsigned char *h, *n, *hc, *nc; - | ^~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9719,8 +9769,15 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp: In function 'int canonstabletest(int, char**)': +/build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:45:26: warning: 'void std::random_shuffle(_RAIter, _RAIter) [with _RAIter = __gnu_cxx::__normal_iterator >]' is deprecated: use 'std::shuffle' instead [-Wdeprecated-declarations] + 45 | std::random_shuffle(atoms.begin(), atoms.end()); + | ~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/algorithm:61, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:9: +/usr/include/c++/14/bits/stl_algo.h:4492:5: note: declared here + 4492 | random_shuffle(_RandomAccessIterator __first, _RandomAccessIterator __last) + | ^~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9738,13 +9795,17 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 88%] Linking CXX executable ../../bin/obgui -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgui.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obgui.dir/link.d CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -L/usr/lib/arm-linux-gnueabihf -pthread -lwx_baseu-3.2 -lwx_gtk3u_core-3.2 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 88%] Built target obgui +[ 88%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/stdwx.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -MF CMakeFiles/test_runner.dir/cistranstest.cpp.o.d -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:41097:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9762,10 +9823,14 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 88%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -MF CMakeFiles/obgui.dir/optswx.cpp.o.d -o CMakeFiles/obgui.dir/optswx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -MF CMakeFiles/test_runner.dir/conversiontest.cpp.o.d -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -MF CMakeFiles/test_runner.dir/graphsymtest.cpp.o.d -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9800,8 +9865,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:26: @@ -9817,8 +9880,6 @@ | ^~~~~~~~~~~~~~~ [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/addhtest.cpp.o -MF CMakeFiles/test_runner.dir/addhtest.cpp.o.d -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -MF CMakeFiles/test_runner.dir/implicitHtest.cpp.o.d -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp:26: @@ -9834,6 +9895,45 @@ | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./optswx.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:22: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/wx-3.2/wx/stringimpl.h:66, + from /usr/include/wx-3.2/wx/unichar.h:15, + from /usr/include/wx-3.2/wx/strvararg.h:19, + from /usr/include/wx-3.2/wx/string.h:37, + from /usr/include/wx-3.2/wx/memory.h:15, + from /usr/include/wx-3.2/wx/object.h:19, + from /usr/include/wx-3.2/wx/tokenzr.h:14, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:19: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp: In member function 'char* DynOptionswx::strcasestr(const char*, const char*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:394:27: warning: ISO C++17 does not allow 'register' storage class specifier [-Wregister] + 394 | register unsigned char *h, *n, *hc, *nc; + | ^ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:394:31: warning: ISO C++17 does not allow 'register' storage class specifier [-Wregister] + 394 | register unsigned char *h, *n, *hc, *nc; + | ^ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:394:35: warning: ISO C++17 does not allow 'register' storage class specifier [-Wregister] + 394 | register unsigned char *h, *n, *hc, *nc; + | ^~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:394:40: warning: ISO C++17 does not allow 'register' storage class specifier [-Wregister] + 394 | register unsigned char *h, *n, *hc, *nc; + | ^~ +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -MF CMakeFiles/test_runner.dir/implicitHtest.cpp.o.d -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -9849,19 +9949,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp -In file included from /usr/include/c++/14/vector:65, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3397: -/usr/include/c++/14/bits/stl_uninitialized.h: In function '_ForwardIterator std::__do_uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = move_iterator; _ForwardIterator = OpenBabel::OBMol*]': -/usr/include/c++/14/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type 'std::move_iterator' changed in GCC 7.1 - 113 | __do_uninit_copy(_InputIterator __first, _InputIterator __last, - | ^~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type 'std::move_iterator' changed in GCC 7.1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9879,16 +9966,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp: In function 'bool doShuffleTestMolecule(OpenBabel::OBMol&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp:64:24: warning: 'void std::random_shuffle(_RAIter, _RAIter) [with _RAIter = __gnu_cxx::__normal_iterator >]' is deprecated: use 'std::shuffle' instead [-Wdeprecated-declarations] - 64 | std::random_shuffle(atoms.begin(), atoms.end()); - | ~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/algorithm:61, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/ring.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp:4: -/usr/include/c++/14/bits/stl_algo.h:4492:5: note: declared here - 4492 | random_shuffle(_RandomAccessIterator __first, _RandomAccessIterator __last) - | ^~~~~~~~~~~~~~ +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -MF CMakeFiles/test_runner.dir/multicmltest.cpp.o.d -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9906,10 +9985,18 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -MF CMakeFiles/test_runner.dir/multicmltest.cpp.o.d -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp: In function 'bool doShuffleTestMolecule(OpenBabel::OBMol&)': +/build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp:64:24: warning: 'void std::random_shuffle(_RAIter, _RAIter) [with _RAIter = __gnu_cxx::__normal_iterator >]' is deprecated: use 'std::shuffle' instead [-Wdeprecated-declarations] + 64 | std::random_shuffle(atoms.begin(), atoms.end()); + | ~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/algorithm:61, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/ring.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp:4: +/usr/include/c++/14/bits/stl_algo.h:4492:5: note: declared here + 4492 | random_shuffle(_RandomAccessIterator __first, _RandomAccessIterator __last) + | ^~~~~~~~~~~~~~ +[ 90%] Linking CXX executable ../../bin/obgui +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgui.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp:26: @@ -9923,14 +10010,15 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/obgui.dir/link.d CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -L/usr/lib/arm-linux-gnueabihf -pthread -lwx_baseu-3.2 -lwx_gtk3u_core-3.2 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 90%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.13 -I/usr/lib/arm-linux-gnueabihf/perl/5.40/CORE -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp +[ 90%] Built target obgui +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/rotortest.cpp.o -MF CMakeFiles/test_runner.dir/rotortest.cpp.o.d -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9948,20 +10036,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/stdexcept:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -MF CMakeFiles/test_runner.dir/shuffletest.cpp.o.d -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -9979,46 +10055,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_new_Dummy(PerlInterpreter*, CV*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11000:45: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11000 | XS(_wrap_new_Dummy) { { int argvi = 0; std::binary_function< char const *,char const *,bool > *result = 0 ; dXSARGS; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:20: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:81: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_delete_Dummy(PerlInterpreter*, CV*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:10: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:74: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11012:36: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11012 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/rotortest.cpp.o -MF CMakeFiles/test_runner.dir/rotortest.cpp.o.d -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -10036,22 +10072,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:41097:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -MF CMakeFiles/test_runner.dir/shuffletest.cpp.o.d -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp -In file included from /usr/include/c++/14/vector:72: -/usr/include/c++/14/bits/vector.tcc: In function 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/14/bits/vector.tcc:954:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 954 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/vector.tcc:954:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -/usr/include/c++/14/bits/vector.tcc:954:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -10092,8 +10114,17 @@ /usr/include/c++/14/bits/stl_algo.h:4492:5: note: declared here 4492 | random_shuffle(_RandomAccessIterator __first, _RandomAccessIterator __last) | ^~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp +In file included from /usr/include/c++/14/vector:65, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3397: +/usr/include/c++/14/bits/stl_uninitialized.h: In function '_ForwardIterator std::__do_uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = move_iterator; _ForwardIterator = OpenBabel::OBMol*]': +/usr/include/c++/14/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type 'std::move_iterator' changed in GCC 7.1 + 113 | __do_uninit_copy(_InputIterator __first, _InputIterator __last, + | ^~~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type 'std::move_iterator' changed in GCC 7.1 +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -MF CMakeFiles/test_runner.dir/spectrophoretest.cpp.o.d -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -10111,12 +10142,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/include/c++/14/bits/vector.tcc: In function 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/14/bits/vector.tcc:954:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -/usr/include/c++/14/bits/vector.tcc:954:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -/usr/include/c++/14/bits/vector.tcc:954:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -MF CMakeFiles/test_runner.dir/spectrophoretest.cpp.o.d -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -10132,6 +10157,10 @@ | ^~~~~~~~~~~~~~~ [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -MF CMakeFiles/test_runner.dir/squareplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -MF CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o.d -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -10149,8 +10178,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -MF CMakeFiles/test_runner.dir/tautomertest.cpp.o.d -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -10168,6 +10197,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp: In function 'bool doStereoPerception3(OpenBabel::OBMol&, const OpenBabel::OBStereoUnitSet&, OpenBabel::OBStereoUnitSetOfSets)': /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp:185:24: warning: 'void std::random_shuffle(_RAIter, _RAIter) [with _RAIter = __gnu_cxx::__normal_iterator >]' is deprecated: use 'std::shuffle' instead [-Wdeprecated-declarations] 185 | std::random_shuffle(atoms.begin(), atoms.end()); @@ -10177,8 +10208,6 @@ /usr/include/c++/14/bits/stl_algo.h:4492:5: note: declared here 4492 | random_shuffle(_RandomAccessIterator __first, _RandomAccessIterator __last) | ^~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -MF CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o.d -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -10196,8 +10225,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -MF CMakeFiles/test_runner.dir/tautomertest.cpp.o.d -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -10215,8 +10242,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -10236,6 +10261,12 @@ | ^~~~~~~~~~~~~~~ [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetraplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -MF CMakeFiles/test_runner.dir/uniqueidtest.cpp.o.d -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -MF CMakeFiles/test_runner.dir/maereadertest.cpp.o.d -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -10253,8 +10284,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetraplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -10272,8 +10301,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -MF CMakeFiles/test_runner.dir/uniqueidtest.cpp.o.d -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -10291,8 +10318,8 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -MF CMakeFiles/test_runner.dir/maereadertest.cpp.o.d -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -10310,8 +10337,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/atom.cpp.o -MF CMakeFiles/test_runner.dir/atom.cpp.o.d -o CMakeFiles/test_runner.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:28: @@ -10325,8 +10354,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/atom.cpp.o -MF CMakeFiles/test_runner.dir/atom.cpp.o.d -o CMakeFiles/test_runner.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cansmi.cpp.o -MF CMakeFiles/test_runner.dir/cansmi.cpp.o.d -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -MF CMakeFiles/test_runner.dir/charge_mmff94.cpp.o.d -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:27: @@ -10340,8 +10371,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:28: @@ -10355,8 +10384,10 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cansmi.cpp.o -MF CMakeFiles/test_runner.dir/cansmi.cpp.o.d -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -MF CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o.d -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversion.cpp.o -MF CMakeFiles/test_runner.dir/conversion.cpp.o.d -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:29: @@ -10373,8 +10404,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -MF CMakeFiles/test_runner.dir/charge_mmff94.cpp.o.d -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:13: @@ -10391,8 +10420,6 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -MF CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o.d -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:13: @@ -10409,8 +10436,363 @@ /usr/include/c++/14/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/conversion.cpp.o -MF CMakeFiles/test_runner.dir/conversion.cpp.o.d -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:26: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:25: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/datatest.cpp.o -MF CMakeFiles/test_runner.dir/datatest.cpp.o.d -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/datatest.cpp +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -MF CMakeFiles/test_runner.dir/ffgaff.cpp.o.d -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -MF CMakeFiles/test_runner.dir/ffmmff94.cpp.o.d -o CMakeFiles/test_runner.dir/ffmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffuff.cpp.o -MF CMakeFiles/test_runner.dir/ffuff.cpp.o.d -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:30: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:26: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:28: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:26: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:30: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:26: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -MF CMakeFiles/test_runner.dir/formalcharge.cpp.o.d -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:30: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:26: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formula.cpp.o -MF CMakeFiles/test_runner.dir/formula.cpp.o.d -o CMakeFiles/test_runner.dir/formula.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:29: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:26: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -MF CMakeFiles/test_runner.dir/internalcoord.cpp.o.d -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp +In file included from /usr/include/c++/14/vector:72: +/usr/include/c++/14/bits/vector.tcc: In function 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/14/bits/vector.tcc:954:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 954 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/vector.tcc:954:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +/usr/include/c++/14/bits/vector.tcc:954:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmarts.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmarts.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:30: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:26: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:27: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:25: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:26: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:25: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmiles.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/iterators.cpp.o -MF CMakeFiles/test_runner.dir/iterators.cpp.o.d -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/math.cpp.o -MF CMakeFiles/test_runner.dir/math.cpp.o.d -o CMakeFiles/test_runner.dir/math.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/math.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:26: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:25: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/mol.cpp.o -MF CMakeFiles/test_runner.dir/mol.cpp.o.d -o CMakeFiles/test_runner.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:26: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:25: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:32: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:27: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -MF CMakeFiles/test_runner.dir/pdbreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:26: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:25: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/phmodel.cpp.o -MF CMakeFiles/test_runner.dir/phmodel.cpp.o.d -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/residue.cpp.o -MF CMakeFiles/test_runner.dir/residue.cpp.o.d -o CMakeFiles/test_runner.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:26: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:25: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ringtest.cpp.o -MF CMakeFiles/test_runner.dir/ringtest.cpp.o.d -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartstest.cpp.o -MF CMakeFiles/test_runner.dir/smartstest.cpp.o.d -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:26: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:25: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:25: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:24: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:33: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:27: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:30: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:27: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -MF CMakeFiles/test_runner.dir/smartsparse.cpp.o.d -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartsparse.cpp +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -MF CMakeFiles/test_runner.dir/smilesmatch.cpp.o.d -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp +[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/unitcell.cpp.o -MF CMakeFiles/test_runner.dir/unitcell.cpp.o.d -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/unitcell.cpp +[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -MF CMakeFiles/test_runner.dir/cmlreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp +[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/obtest.cpp.o -MF CMakeFiles/test_runner.dir/obtest.cpp.o.d -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:30: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/string:49, + from /usr/include/c++/14/bits/locale_classes.h:40, + from /usr/include/c++/14/bits/ios_base.h:41, + from /usr/include/c++/14/ios:44, + from /usr/include/c++/14/istream:40, + from /usr/include/c++/14/fstream:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:27: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/include/c++/14/bits/vector.tcc: In function 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/14/bits/vector.tcc:954:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +/usr/include/c++/14/bits/vector.tcc:954:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +/usr/include/c++/14/bits/vector.tcc:954:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:26: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/14/bits/refwrap.h:39, + from /usr/include/c++/14/vector:68, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:25: +/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 99%] Linking CXX executable ../bin/test_runner +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_runner.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic -Wl,--dependency-file=CMakeFiles/test_runner.dir/link.d CMakeFiles/test_runner.dir/test_runner.cpp.o CMakeFiles/test_runner.dir/aligntest.cpp.o CMakeFiles/test_runner.dir/aliastest.cpp.o CMakeFiles/test_runner.dir/automorphismtest.cpp.o CMakeFiles/test_runner.dir/buildertest.cpp.o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o CMakeFiles/test_runner.dir/canonstabletest.cpp.o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cistranstest.cpp.o CMakeFiles/test_runner.dir/conversiontest.cpp.o CMakeFiles/test_runner.dir/graphsymtest.cpp.o CMakeFiles/test_runner.dir/gziptest.cpp.o CMakeFiles/test_runner.dir/addhtest.cpp.o CMakeFiles/test_runner.dir/implicitHtest.cpp.o CMakeFiles/test_runner.dir/lssrtest.cpp.o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o CMakeFiles/test_runner.dir/multicmltest.cpp.o CMakeFiles/test_runner.dir/periodictest.cpp.o CMakeFiles/test_runner.dir/regressionstest.cpp.o 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CMakeFiles/test_runner.dir/ffghemical.cpp.o CMakeFiles/test_runner.dir/ffmmff94.cpp.o CMakeFiles/test_runner.dir/ffuff.cpp.o CMakeFiles/test_runner.dir/formalcharge.cpp.o CMakeFiles/test_runner.dir/format.cpp.o CMakeFiles/test_runner.dir/formula.cpp.o CMakeFiles/test_runner.dir/internalcoord.cpp.o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o CMakeFiles/test_runner.dir/iterators.cpp.o CMakeFiles/test_runner.dir/logp_psa.cpp.o CMakeFiles/test_runner.dir/math.cpp.o CMakeFiles/test_runner.dir/mol.cpp.o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o CMakeFiles/test_runner.dir/phmodel.cpp.o CMakeFiles/test_runner.dir/residue.cpp.o CMakeFiles/test_runner.dir/ringtest.cpp.o CMakeFiles/test_runner.dir/smartstest.cpp.o CMakeFiles/test_runner.dir/smartsparse.cpp.o CMakeFiles/test_runner.dir/smilesmatch.cpp.o CMakeFiles/test_runner.dir/unitcell.cpp.o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o CMakeFiles/test_runner.dir/obtest.cpp.o -o ../bin/test_runner ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 99%] Built target test_runner /usr/include/c++/14/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator, iterator) [with _Tp = double; _Alloc = std::allocator]': /usr/include/c++/14/bits/vector.tcc:195:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 195 | vector<_Tp, _Alloc>:: @@ -10450,21 +10832,6 @@ /usr/include/c++/14/bits/stl_vector.h:1568:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1568 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:25: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/datatest.cpp.o -MF CMakeFiles/test_runner.dir/datatest.cpp.o.d -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/datatest.cpp /usr/include/c++/14/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator, iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]': /usr/include/c++/14/bits/vector.tcc:195:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 195 | vector<_Tp, _Alloc>:: @@ -10525,8 +10892,6 @@ /usr/include/c++/14/bits/stl_vector.h:1537:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1537 | { return _M_erase(begin() + (__position - cbegin())); } | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -MF CMakeFiles/test_runner.dir/ffgaff.cpp.o.d -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp /usr/include/c++/14/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator, iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': /usr/include/c++/14/bits/vector.tcc:195:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 195 | vector<_Tp, _Alloc>:: @@ -10566,42 +10931,6 @@ /usr/include/c++/14/bits/stl_vector.h:1537:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1537 | { return _M_erase(begin() + (__position - cbegin())); } | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:30: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:26: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:30: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:26: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -MF CMakeFiles/test_runner.dir/ffmmff94.cpp.o.d -o CMakeFiles/test_runner.dir/ffmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp /usr/include/c++/14/bits/stl_uninitialized.h: In function '_ForwardIterator std::__do_uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]': /usr/include/c++/14/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 113 | __do_uninit_copy(_InputIterator __first, _InputIterator __last, @@ -10719,109 +11048,6 @@ /usr/include/c++/14/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 137 | { return std::__do_uninit_copy(__first, __last, __result); } | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:28: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:26: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ffuff.cpp.o -MF CMakeFiles/test_runner.dir/ffuff.cpp.o.d -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:30: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:26: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -MF CMakeFiles/test_runner.dir/formalcharge.cpp.o.d -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:29: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:26: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:27: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:25: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/formula.cpp.o -MF CMakeFiles/test_runner.dir/formula.cpp.o.d -o CMakeFiles/test_runner.dir/formula.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:30: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:26: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -MF CMakeFiles/test_runner.dir/internalcoord.cpp.o.d -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:25: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmarts.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmarts.cpp /usr/include/c++/14/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::OBMol}; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': /usr/include/c++/14/bits/vector.tcc:452:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 452 | vector<_Tp, _Alloc>:: @@ -10869,23 +11095,6 @@ 1489 | std::__iterator_category(__first)); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/14/bits/stl_vector.h:1488:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmiles.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:25: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/iterators.cpp.o -MF CMakeFiles/test_runner.dir/iterators.cpp.o.d -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_insert_rval(const_iterator, value_type&&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, value_type&&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]' at /usr/include/c++/14/bits/stl_vector.h:1396:30, inlined from 'void swig::assign(const SwigPySeq&, Seq*) [with SwigPySeq = SwigPySequence_Cont; Seq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:5063:18, @@ -10893,184 +11102,11 @@ /usr/include/c++/14/bits/vector.tcc:379:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 379 | _M_realloc_insert(begin() + __n, std::move(__v)); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:32: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:27: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:25: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/math.cpp.o -MF CMakeFiles/test_runner.dir/math.cpp.o.d -o CMakeFiles/test_runner.dir/math.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/math.cpp -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/mol.cpp.o -MF CMakeFiles/test_runner.dir/mol.cpp.o.d -o CMakeFiles/test_runner.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:25: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -MF CMakeFiles/test_runner.dir/pdbreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:25: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/phmodel.cpp.o -MF CMakeFiles/test_runner.dir/phmodel.cpp.o.d -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:25: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:24: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/residue.cpp.o -MF CMakeFiles/test_runner.dir/residue.cpp.o.d -o CMakeFiles/test_runner.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:25: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/ringtest.cpp.o -MF CMakeFiles/test_runner.dir/ringtest.cpp.o.d -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:33: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:27: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 98%] Linking CXX shared module ../lib/arm-linux-gnueabihf/_openbabel.so +[ 99%] Linking CXX shared module ../lib/arm-linux-gnueabihf/_openbabel.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_python.dir/link.txt --verbose=1 -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartstest.cpp.o -MF CMakeFiles/test_runner.dir/smartstest.cpp.o.d -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--dependency-file=CMakeFiles/bindings_python.dir/link.d -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/_openbabel.so "CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o" -lpython3.13 ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 99%] Built target bindings_python -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -MF CMakeFiles/test_runner.dir/smartsparse.cpp.o.d -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartsparse.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:30: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:27: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -MF CMakeFiles/test_runner.dir/smilesmatch.cpp.o.d -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:30: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/string:49, - from /usr/include/c++/14/bits/locale_classes.h:40, - from /usr/include/c++/14/bits/ios_base.h:41, - from /usr/include/c++/14/ios:44, - from /usr/include/c++/14/istream:40, - from /usr/include/c++/14/fstream:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:27: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[100%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/unitcell.cpp.o -MF CMakeFiles/test_runner.dir/unitcell.cpp.o.d -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/unitcell.cpp -[100%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -D_TIME_BITS=64 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -MD -MT test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -MF CMakeFiles/test_runner.dir/cmlreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/14/bits/refwrap.h:39, - from /usr/include/c++/14/vector:68, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:25: -/usr/include/c++/14/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[100%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data 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CMakeFiles/test_runner.dir/invalidsmiles.cpp.o CMakeFiles/test_runner.dir/iterators.cpp.o CMakeFiles/test_runner.dir/logp_psa.cpp.o CMakeFiles/test_runner.dir/math.cpp.o CMakeFiles/test_runner.dir/mol.cpp.o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o CMakeFiles/test_runner.dir/phmodel.cpp.o CMakeFiles/test_runner.dir/residue.cpp.o CMakeFiles/test_runner.dir/ringtest.cpp.o CMakeFiles/test_runner.dir/smartstest.cpp.o CMakeFiles/test_runner.dir/smartsparse.cpp.o CMakeFiles/test_runner.dir/smilesmatch.cpp.o CMakeFiles/test_runner.dir/unitcell.cpp.o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o CMakeFiles/test_runner.dir/obtest.cpp.o -o ../bin/test_runner ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[100%] Built target test_runner +[100%] Built target bindings_python In file included from /usr/include/c++/14/vector:65, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:27, @@ -11291,10 +11327,10 @@ BABEL_LIBDIR=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf \ LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf \ dh_auto_test - cd builddir && make -j3 test ARGS\+=--verbose ARGS\+=-j3 + cd builddir && make -j6 test ARGS\+=--verbose ARGS\+=-j6 make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' Running tests... -/usr/bin/ctest --force-new-ctest-process --verbose -j3 +/usr/bin/ctest --force-new-ctest-process --verbose -j6 UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl Parse Config file:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl @@ -11334,8 +11370,6 @@ 3: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 3: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 3: Test timeout computed to be: 1500 - 1/229 Test #1: test_align_1 ..................... Passed 0.08 sec - 2/229 Test #2: test_align_2 ..................... Passed 0.07 sec test 4 Start 4: test_align_4 @@ -11354,7 +11388,6 @@ 5: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 5: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 5: Test timeout computed to be: 1500 - 3/229 Test #3: test_align_3 ..................... Passed 0.08 sec test 6 Start 6: test_alias_1 @@ -11364,8 +11397,7 @@ 6: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 6: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 6: Test timeout computed to be: 1500 -6: - 4/229 Test #6: test_alias_1 ..................... Passed 0.43 sec + 1/229 Test #3: test_align_3 ..................... Passed 0.05 sec test 7 Start 7: test_automorphism_1 @@ -11375,9 +11407,8 @@ 7: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 7: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 7: Test timeout computed to be: 1500 -7: testAutomorphisms -7: 8 - 5/229 Test #7: test_automorphism_1 .............. Passed 0.32 sec + 2/229 Test #1: test_align_1 ..................... Passed 0.09 sec + 3/229 Test #2: test_align_2 ..................... Passed 0.08 sec test 8 Start 8: test_automorphism_2 @@ -11387,8 +11418,6 @@ 8: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 8: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 8: Test timeout computed to be: 1500 - 6/229 Test #4: test_align_4 ..................... Passed 0.93 sec - 7/229 Test #5: test_align_5 ..................... Passed 0.92 sec test 9 Start 9: test_automorphism_3 @@ -11398,6 +11427,10 @@ 9: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 9: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 9: Test timeout computed to be: 1500 +8: Hao, Xu paper, fig. 2: structure 1 +9: Hao, Xu paper, fig. 2: structure 2 + 4/229 Test #8: test_automorphism_2 .............. Passed 0.36 sec + 5/229 Test #9: test_automorphism_3 .............. Passed 0.35 sec test 10 Start 10: test_automorphism_4 @@ -11407,8 +11440,6 @@ 10: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 10: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 10: Test timeout computed to be: 1500 -8: Hao, Xu paper, fig. 2: structure 1 - 8/229 Test #8: test_automorphism_2 .............. Passed 0.35 sec test 11 Start 11: test_automorphism_5 @@ -11418,9 +11449,9 @@ 11: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 11: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 11: Test timeout computed to be: 1500 -9: Hao, Xu paper, fig. 2: structure 2 -10: Hao, Xu paper, fig. 2: structure 3 - 9/229 Test #9: test_automorphism_3 .............. Passed 0.36 sec +7: testAutomorphisms +7: 8 + 6/229 Test #7: test_automorphism_1 .............. Passed 0.41 sec test 12 Start 12: test_automorphism_6 @@ -11430,7 +11461,8 @@ 12: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 12: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 12: Test timeout computed to be: 1500 - 10/229 Test #10: test_automorphism_4 .............. Passed 0.36 sec +6: + 7/229 Test #6: test_alias_1 ..................... Passed 0.47 sec test 13 Start 13: test_automorphism_7 @@ -11440,8 +11472,8 @@ 13: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 13: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 13: Test timeout computed to be: 1500 -11: Hao, Xu paper, fig. 2: structure 4 - 11/229 Test #11: test_automorphism_5 .............. Passed 0.36 sec +13: Hao, Xu paper, fig. 2: structure 6 + 8/229 Test #13: test_automorphism_7 .............. Passed 0.26 sec test 14 Start 14: test_automorphism_8 @@ -11451,9 +11483,9 @@ 14: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 14: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 14: Test timeout computed to be: 1500 -12: Hao, Xu paper, fig. 2: structure 5 -13: Hao, Xu paper, fig. 2: structure 6 - 12/229 Test #12: test_automorphism_6 .............. Passed 0.36 sec +10: Hao, Xu paper, fig. 2: structure 3 +11: Hao, Xu paper, fig. 2: structure 4 + 9/229 Test #10: test_automorphism_4 .............. Passed 0.48 sec test 15 Start 15: test_automorphism_9 @@ -11463,7 +11495,9 @@ 15: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 15: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 15: Test timeout computed to be: 1500 - 13/229 Test #13: test_automorphism_7 .............. Passed 0.36 sec +12: Hao, Xu paper, fig. 2: structure 5 + 10/229 Test #4: test_align_4 ..................... Passed 0.93 sec + 11/229 Test #11: test_automorphism_5 .............. Passed 0.49 sec test 16 Start 16: test_automorphism_10 @@ -11473,8 +11507,6 @@ 16: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 16: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 16: Test timeout computed to be: 1500 -14: Hao, Xu paper, fig. 2: structure 7 - 14/229 Test #14: test_automorphism_8 .............. Passed 0.36 sec test 17 Start 17: test_builder_1 @@ -11484,10 +11516,7 @@ 17: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 17: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 17: Test timeout computed to be: 1500 -17: Starting forcefield.sdf -15: Hao, Xu paper, fig. 2: structure 8 -16: Hao, Xu paper, fig. 2: structure 9 - 15/229 Test #15: test_automorphism_9 .............. Passed 0.36 sec + 12/229 Test #12: test_automorphism_6 .............. Passed 0.50 sec test 18 Start 18: test_builder_2 @@ -11497,7 +11526,9 @@ 18: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 18: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 18: Test timeout computed to be: 1500 - 16/229 Test #16: test_automorphism_10 ............. Passed 0.36 sec +14: Hao, Xu paper, fig. 2: structure 7 +17: Starting forcefield.sdf + 13/229 Test #14: test_automorphism_8 .............. Passed 0.25 sec test 19 Start 19: test_builder_3 @@ -11509,9 +11540,7 @@ 19: Test timeout computed to be: 1500 18: Starting filterset.sdf 19: SMILES OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1 -17: -18: 56 - 17/229 Test #19: test_builder_3 ................... Passed 0.91 sec + 14/229 Test #5: test_align_5 ..................... Passed 1.10 sec test 20 Start 20: test_builder_4 @@ -11522,7 +11551,9 @@ 20: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 20: Test timeout computed to be: 1500 20: SMILES O1C[C@H]2O[C@H]2c2ccc(Oc3c(O)ccc(CCC1=O)c3)cc2 - 18/229 Test #20: test_builder_4 ................... Passed 1.36 sec +15: Hao, Xu paper, fig. 2: structure 8 +16: Hao, Xu paper, fig. 2: structure 9 + 15/229 Test #15: test_automorphism_9 .............. Passed 0.50 sec test 21 Start 21: test_builder_5 @@ -11532,11 +11563,7 @@ 21: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 21: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 21: Test timeout computed to be: 1500 -21: SMILES N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O -21: ============================== -21: *** Open Babel Warning in ParseSmiles -21: Ignoring stereochemistry. Not enough connections to this atom. - 19/229 Test #21: test_builder_5 ................... Passed 1.66 sec + 16/229 Test #16: test_automorphism_10 ............. Passed 0.50 sec test 22 Start 22: test_builder_6 @@ -11546,8 +11573,9 @@ 22: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 22: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 22: Test timeout computed to be: 1500 +21: SMILES N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O 22: SMILES OC1(C2=CN(CC3=CC=CC=C3F)N=N2)CCOC1 - 20/229 Test #22: test_builder_6 ................... Passed 1.36 sec + 17/229 Test #19: test_builder_3 ................... Passed 0.85 sec test 23 Start 23: test_canonconsistent_1 @@ -11557,9 +11585,10 @@ 23: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 23: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 23: Test timeout computed to be: 1500 -17: /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -23: PASSED TESTS: 18/18 - 21/229 Test #23: test_canonconsistent_1 ........... Passed 2.79 sec +21: ============================== +21: *** Open Babel Warning in ParseSmiles +21: Ignoring stereochemistry. Not enough connections to this atom. + 18/229 Test #20: test_builder_4 ................... Passed 0.77 sec test 24 Start 24: test_canonconsistent_2 @@ -11569,8 +11598,9 @@ 24: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 24: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 24: Test timeout computed to be: 1500 +18: 56 24: PASSED TESTS: 10/10 - 22/229 Test #24: test_canonconsistent_2 ........... Passed 0.58 sec + 19/229 Test #24: test_canonconsistent_2 ........... Passed 0.28 sec test 25 Start 25: test_canonconsistent_3 @@ -11580,8 +11610,8 @@ 25: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 25: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 25: Test timeout computed to be: 1500 -25: PASSED TESTS: 20/20 - 23/229 Test #25: test_canonconsistent_3 ........... Passed 0.84 sec +17: + 20/229 Test #21: test_builder_5 ................... Passed 1.12 sec test 26 Start 26: test_canonfragment_1 @@ -11591,7 +11621,8 @@ 26: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 26: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 26: Test timeout computed to be: 1500 - 24/229 Test #26: test_canonfragment_1 ............. Passed 0.61 sec +25: PASSED TESTS: 20/20 + 21/229 Test #25: test_canonconsistent_3 ........... Passed 0.58 sec test 27 Start 27: test_canonstable_1 @@ -11601,22 +11632,7 @@ 27: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 27: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 27: Test timeout computed to be: 1500 -18: 137 -17: /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr -18: 135 -18: 134 -18: 133 -18: 129 -17: /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr -18: 126 -18: 123 -18: Ethanol -18: Dimethyl Ether - 25/229 Test #18: test_builder_2 ................... Passed 81.97 sec + 22/229 Test #22: test_builder_6 ................... Passed 1.73 sec test 28 Start 28: test_carspacegroup_1 @@ -11626,7 +11642,7 @@ 28: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 28: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 28: Test timeout computed to be: 1500 - 26/229 Test #28: test_carspacegroup_1 ............. Passed 0.32 sec + 23/229 Test #26: test_canonfragment_1 ............. Passed 0.90 sec test 29 Start 29: test_carspacegroup_2 @@ -11636,7 +11652,7 @@ 29: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 29: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 29: Test timeout computed to be: 1500 - 27/229 Test #29: test_carspacegroup_2 ............. Passed 1.42 sec + 24/229 Test #28: test_carspacegroup_1 ............. Passed 0.62 sec test 30 Start 30: test_carspacegroup_3 @@ -11646,7 +11662,8 @@ 30: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 30: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 30: Test timeout computed to be: 1500 - 28/229 Test #30: test_carspacegroup_3 ............. Passed 1.43 sec +23: PASSED TESTS: 18/18 + 25/229 Test #23: test_canonconsistent_1 ........... Passed 4.20 sec test 31 Start 31: test_carspacegroup_4 @@ -11656,7 +11673,7 @@ 31: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 31: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 31: Test timeout computed to be: 1500 - 29/229 Test #31: test_carspacegroup_4 ............. Passed 1.43 sec + 26/229 Test #29: test_carspacegroup_2 ............. Passed 3.62 sec test 32 Start 32: test_cifspacegroup_1 @@ -11666,7 +11683,7 @@ 32: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 32: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 32: Test timeout computed to be: 1500 - 30/229 Test #32: test_cifspacegroup_1 ............. Passed 1.43 sec + 27/229 Test #30: test_carspacegroup_3 ............. Passed 4.27 sec test 33 Start 33: test_cifspacegroup_2 @@ -11676,7 +11693,7 @@ 33: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 33: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 33: Test timeout computed to be: 1500 - 31/229 Test #33: test_cifspacegroup_2 ............. Passed 1.43 sec + 28/229 Test #31: test_carspacegroup_4 ............. Passed 3.71 sec test 34 Start 34: test_cifspacegroup_3 @@ -11686,7 +11703,7 @@ 34: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 34: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 34: Test timeout computed to be: 1500 - 32/229 Test #34: test_cifspacegroup_3 ............. Passed 0.05 sec + 29/229 Test #34: test_cifspacegroup_3 ............. Passed 0.14 sec test 35 Start 35: test_cifspacegroup_4 @@ -11696,13 +11713,7 @@ 35: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 35: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 35: Test timeout computed to be: 1500 -35: ============================== -35: *** Open Babel Warning in Find -35: Unknown space group error, please file a bug report. -35: ============================== -35: *** Open Babel Warning in Do -35: Converting to P 1 cell using available symmetry transformations. - 33/229 Test #35: test_cifspacegroup_4 ............. Passed 1.44 sec + 30/229 Test #32: test_cifspacegroup_1 ............. Passed 3.11 sec test 36 Start 36: test_cifspacegroup_5 @@ -11712,8 +11723,7 @@ 36: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 36: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 36: Test timeout computed to be: 1500 -17: /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr - 34/229 Test #36: test_cifspacegroup_5 ............. Passed 1.53 sec + 31/229 Test #33: test_cifspacegroup_2 ............. Passed 3.65 sec test 37 Start 37: test_cifspacegroup_6 @@ -11723,7 +11733,7 @@ 37: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 37: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 37: Test timeout computed to be: 1500 - 35/229 Test #27: test_canonstable_1 ............... Passed 83.68 sec + 32/229 Test #36: test_cifspacegroup_5 ............. Passed 2.96 sec test 38 Start 38: test_cifspacegroup_7 @@ -11733,7 +11743,13 @@ 38: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 38: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 38: Test timeout computed to be: 1500 - 36/229 Test #37: test_cifspacegroup_6 ............. Passed 1.92 sec +35: ============================== +35: *** Open Babel Warning in Find +35: Unknown space group error, please file a bug report. +35: ============================== +35: *** Open Babel Warning in Do +35: Converting to P 1 cell using available symmetry transformations. + 33/229 Test #35: test_cifspacegroup_4 ............. Passed 4.14 sec test 39 Start 39: test_cifspacegroup_8 @@ -11743,7 +11759,7 @@ 39: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 39: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 39: Test timeout computed to be: 1500 - 37/229 Test #38: test_cifspacegroup_7 ............. Passed 2.09 sec + 34/229 Test #37: test_cifspacegroup_6 ............. Passed 3.86 sec test 40 Start 40: test_cifspacegroup_9 @@ -11753,7 +11769,7 @@ 40: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 40: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 40: Test timeout computed to be: 1500 - 38/229 Test #39: test_cifspacegroup_8 ............. Passed 1.91 sec + 35/229 Test #38: test_cifspacegroup_7 ............. Passed 4.07 sec test 41 Start 41: test_cifspacegroup_10 @@ -11763,7 +11779,7 @@ 41: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 41: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 41: Test timeout computed to be: 1500 - 39/229 Test #40: test_cifspacegroup_9 ............. Passed 1.86 sec + 36/229 Test #39: test_cifspacegroup_8 ............. Passed 3.98 sec test 42 Start 42: test_cifspacegroup_11 @@ -11773,7 +11789,7 @@ 42: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 42: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 42: Test timeout computed to be: 1500 - 40/229 Test #41: test_cifspacegroup_10 ............ Passed 1.56 sec + 37/229 Test #40: test_cifspacegroup_9 ............. Passed 4.38 sec test 43 Start 43: test_cifspacegroup_12 @@ -11783,7 +11799,7 @@ 43: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 43: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 43: Test timeout computed to be: 1500 - 41/229 Test #43: test_cifspacegroup_12 ............ Passed 1.68 sec + 38/229 Test #41: test_cifspacegroup_10 ............ Passed 3.44 sec test 44 Start 44: test_cifspacegroup_13 @@ -11793,7 +11809,7 @@ 44: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 44: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 44: Test timeout computed to be: 1500 - 42/229 Test #42: test_cifspacegroup_11 ............ Passed 1.82 sec + 39/229 Test #42: test_cifspacegroup_11 ............ Passed 3.42 sec test 45 Start 45: test_cistrans_1 @@ -11803,7 +11819,7 @@ 45: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 45: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 45: Test timeout computed to be: 1500 - 43/229 Test #45: test_cistrans_1 .................. Passed 0.05 sec + 40/229 Test #45: test_cistrans_1 .................. Passed 0.07 sec test 46 Start 46: test_cistrans_2 @@ -11813,7 +11829,7 @@ 46: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 46: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 46: Test timeout computed to be: 1500 - 44/229 Test #46: test_cistrans_2 .................. Passed 0.05 sec + 41/229 Test #46: test_cistrans_2 .................. Passed 0.07 sec test 47 Start 47: test_cistrans_3 @@ -11832,7 +11848,7 @@ 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : found 0 reference ids, should be 4. - 45/229 Test #47: test_cistrans_3 .................. Passed 0.05 sec + 42/229 Test #47: test_cistrans_3 .................. Passed 0.07 sec test 48 Start 48: test_cistrans_4 @@ -11842,7 +11858,7 @@ 48: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 48: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 48: Test timeout computed to be: 1500 - 46/229 Test #48: test_cistrans_4 .................. Passed 0.05 sec + 43/229 Test #48: test_cistrans_4 .................. Passed 0.07 sec test 49 Start 49: test_cistrans_5 @@ -11852,7 +11868,7 @@ 49: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 49: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 49: Test timeout computed to be: 1500 - 47/229 Test #49: test_cistrans_5 .................. Passed 0.06 sec + 44/229 Test #49: test_cistrans_5 .................. Passed 0.07 sec test 50 Start 50: test_cistrans_6 @@ -11862,7 +11878,7 @@ 50: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 50: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 50: Test timeout computed to be: 1500 - 48/229 Test #50: test_cistrans_6 .................. Passed 0.34 sec + 45/229 Test #50: test_cistrans_6 .................. Passed 0.50 sec test 51 Start 51: test_cistrans_7 @@ -11872,7 +11888,7 @@ 51: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 51: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 51: Test timeout computed to be: 1500 - 49/229 Test #44: test_cifspacegroup_13 ............ Passed 0.75 sec + 46/229 Test #44: test_cifspacegroup_13 ............ Passed 1.72 sec test 52 Start 52: test_cistrans_8 @@ -11882,7 +11898,7 @@ 52: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 52: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 52: Test timeout computed to be: 1500 - 50/229 Test #51: test_cistrans_7 .................. Passed 0.34 sec + 47/229 Test #51: test_cistrans_7 .................. Passed 0.60 sec test 53 Start 53: test_cistrans_9 @@ -11895,7 +11911,7 @@ 52: ============================== 52: *** Open Babel Information in IsOnSameAtom 52: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. - 51/229 Test #52: test_cistrans_8 .................. Passed 0.40 sec + 48/229 Test #52: test_cistrans_8 .................. Passed 0.65 sec test 54 Start 54: test_conversion_1 @@ -11905,20 +11921,6 @@ 54: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 54: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 54: Test timeout computed to be: 1500 -53: ============================== -53: *** Open Babel Information in IsOnSameAtom -53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. - 52/229 Test #53: test_cistrans_9 .................. Passed 0.33 sec -test 55 - Start 55: test_graphsym_1 - -55: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "1" -55: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -55: Environment variables: -55: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -55: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -55: Test timeout computed to be: 1500 -55: Testing generic smiles <-> canonical smiles 54: ============================== 54: *** Open Babel Warning in WriteMolecule 54: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. @@ -11932,7 +11934,21 @@ 54: ok 6 54: ok 7 54: ok 8 - 53/229 Test #54: test_conversion_1 ................ Passed 0.34 sec + 49/229 Test #54: test_conversion_1 ................ Passed 0.51 sec +test 55 + Start 55: test_graphsym_1 + +55: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "1" +55: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +55: Environment variables: +55: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +55: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +55: Test timeout computed to be: 1500 +55: Testing generic smiles <-> canonical smiles +53: ============================== +53: *** Open Babel Information in IsOnSameAtom +53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. + 50/229 Test #43: test_cifspacegroup_12 ............ Passed 3.86 sec test 56 Start 56: test_graphsym_2 @@ -11942,6 +11958,16 @@ 56: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 56: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 56: Test timeout computed to be: 1500 + 51/229 Test #53: test_cistrans_9 .................. Passed 0.90 sec +test 57 + Start 57: test_graphsym_3 + +57: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "3" +57: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +57: Environment variables: +57: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +57: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +57: Test timeout computed to be: 1500 56: Testing generic smiles <-> canonical smiles 55: smiles: C[C@H](O)N 55: mol1.NumAtoms = 4 @@ -11972,6 +11998,7 @@ 55: 55: Testing generic smiles <-> canonical smiles 55: smiles: O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5 +57: stereo/razinger_fig3.mol 55: mol1.NumAtoms = 23 55: canSmiles: COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3 55: mol2.NumAtoms = 23 @@ -12040,23 +12067,7 @@ 55: mol2.NumAtoms = 11 55: . 55: - 54/229 Test #55: test_graphsym_1 .................. Passed 0.45 sec -test 57 - Start 57: test_graphsym_3 - -57: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "3" -57: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -57: Environment variables: -57: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -57: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -57: Test timeout computed to be: 1500 -56: smiles: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CNCc1ccccc1)O -56: mol1.NumAtoms = 24 -56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O -56: mol2.NumAtoms = 24 -56: . -56: - 55/229 Test #56: test_graphsym_2 .................. Passed 0.38 sec + 52/229 Test #55: test_graphsym_1 .................. Passed 0.52 sec test 58 Start 58: test_graphsym_4 @@ -12066,8 +12077,118 @@ 58: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 58: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 58: Test timeout computed to be: 1500 -57: stereo/razinger_fig3.mol 58: stereo/razinger_fig7_20.mol +58: 1: 3 +58: 2: 3 +58: 3: 4 +58: 4: 5 +58: 5: 5 +58: 6: 4 +58: 7: 1 +58: 8: 1 +58: 9: 2 +58: 10: 2 +58: stereo/razinger_fig7_21.mol +58: 1: 4 +58: 2: 6 +58: 3: 5 +58: 4: 7 +58: 5: 5 +58: 6: 6 +58: 7: 2 +58: 8: 3 +58: 9: 3 +58: 10: 1 +58: 11: 1 +58: stereo/razinger_fig7_22.mol +58: 1: 2 +58: 2: 2 +58: 3: 2 +58: 4: 2 +58: 5: 1 +58: 6: 1 +58: 7: 1 +58: 8: 1 +58: stereo/razinger_fig7_23.mol +58: 1: 4 +58: 2: 3 +58: 3: 4 +58: 4: 3 +58: 5: 1 +58: 6: 2 +58: 7: 1 +58: 8: 2 +58: stereo/razinger_fig7_24.mol +58: 1: 4 +58: 2: 3 +58: 3: 3 +58: 4: 4 +58: 5: 2 +58: 6: 2 +58: 7: 1 +58: 8: 1 +58: stereo/razinger_fig7_25.mol +58: 1: 2 +58: 2: 3 +58: 3: 4 +58: 4: 2 +58: 5: 3 +58: 6: 3 +58: 7: 4 +58: 8: 4 +58: 9: 1 +58: 10: 4 +58: 11: 1 +58: 12: 1 +58: 13: 2 +58: 14: 3 +58: 15: 2 +58: 16: 1 +58: stereo/razinger_fig7_26.mol +58: 1: 4 +58: 2: 3 +58: 3: 3 +58: 4: 4 +58: 5: 3 +58: 6: 3 +58: 7: 1 +58: 8: 1 +58: 9: 2 +58: 10: 2 +58: 11: 2 +58: 12: 2 +58: stereo/razinger_fig7_27.mol +58: 1: 6 +58: 2: 4 +58: 3: 5 +58: 4: 8 +58: 5: 5 +58: 6: 4 +58: 7: 7 +58: 8: 2 +58: 9: 3 +58: 10: 1 +58: stereo/razinger_fig7_28.mol +58: 1: 2 +58: 2: 3 +58: 3: 2 +58: 4: 3 +58: 5: 2 +58: 6: 3 +58: 7: 1 +58: 8: 1 +58: 9: 1 +58: stereo/razinger_fig7_29.mol +58: 1: 3 +58: 2: 5 +58: 3: 4 +58: 4: 6 +58: 5: 4 +58: 6: 5 +58: 7: 1 +58: 8: 1 +58: 9: 2 + 53/229 Test #58: test_graphsym_4 .................. Passed 0.59 sec 57: 1: 1 57: 2: 1 57: 3: 1 @@ -12083,6 +12204,15 @@ 57: 13: 4 57: 14: 4 57: stereo/razinger_fig7_1.mol +test 59 + Start 59: test_graphsym_5 + +59: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "5" +59: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +59: Environment variables: +59: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +59: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +59: Test timeout computed to be: 1500 57: 1: 1 57: 2: 5 57: 3: 2 @@ -12271,56 +12401,6 @@ 57: 6: 1 57: 7: 1 57: stereo/razinger_fig7_15.mol -58: 1: 3 -58: 2: 3 -58: 3: 4 -58: 4: 5 -58: 5: 5 -58: 6: 4 -58: 7: 1 -58: 8: 1 -58: 9: 2 -58: 10: 2 -58: stereo/razinger_fig7_21.mol -58: 1: 4 -58: 2: 6 -58: 3: 5 -58: 4: 7 -58: 5: 5 -58: 6: 6 -58: 7: 2 -58: 8: 3 -58: 9: 3 -58: 10: 1 -58: 11: 1 -58: stereo/razinger_fig7_22.mol -58: 1: 2 -58: 2: 2 -58: 3: 2 -58: 4: 2 -58: 5: 1 -58: 6: 1 -58: 7: 1 -58: 8: 1 -58: stereo/razinger_fig7_23.mol -58: 1: 4 -58: 2: 3 -58: 3: 4 -58: 4: 3 -58: 5: 1 -58: 6: 2 -58: 7: 1 -58: 8: 2 -58: stereo/razinger_fig7_24.mol -58: 1: 4 -58: 2: 3 -58: 3: 3 -58: 4: 4 -58: 5: 2 -58: 6: 2 -58: 7: 1 -58: 8: 1 -58: stereo/razinger_fig7_25.mol 57: 1: 4 57: 2: 3 57: 3: 5 @@ -12357,66 +12437,6 @@ 57: 7: 1 57: 8: 1 57: stereo/razinger_fig7_19.mol -58: 1: 2 -58: 2: 3 -58: 3: 4 -58: 4: 2 -58: 5: 3 -58: 6: 3 -58: 7: 4 -58: 8: 4 -58: 9: 1 -58: 10: 4 -58: 11: 1 -58: 12: 1 -58: 13: 2 -58: 14: 3 -58: 15: 2 -58: 16: 1 -58: stereo/razinger_fig7_26.mol -58: 1: 4 -58: 2: 3 -58: 3: 3 -58: 4: 4 -58: 5: 3 -58: 6: 3 -58: 7: 1 -58: 8: 1 -58: 9: 2 -58: 10: 2 -58: 11: 2 -58: 12: 2 -58: stereo/razinger_fig7_27.mol -58: 1: 6 -58: 2: 4 -58: 3: 5 -58: 4: 8 -58: 5: 5 -58: 6: 4 -58: 7: 7 -58: 8: 2 -58: 9: 3 -58: 10: 1 -58: stereo/razinger_fig7_28.mol -58: 1: 2 -58: 2: 3 -58: 3: 2 -58: 4: 3 -58: 5: 2 -58: 6: 3 -58: 7: 1 -58: 8: 1 -58: 9: 1 -58: stereo/razinger_fig7_29.mol -58: 1: 3 -58: 2: 5 -58: 3: 4 -58: 4: 6 -58: 5: 4 -58: 6: 5 -58: 7: 1 -58: 8: 1 -58: 9: 2 57: 1: 3 57: 2: 4 57: 3: 5 @@ -12426,17 +12446,7 @@ 57: 7: 1 57: 8: 2 57: 9: 2 - 56/229 Test #57: test_graphsym_3 .................. Passed 0.43 sec - 57/229 Test #58: test_graphsym_4 .................. Passed 0.39 sec -test 59 - Start 59: test_graphsym_5 - -59: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "5" -59: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -59: Environment variables: -59: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -59: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -59: Test timeout computed to be: 1500 + 54/229 Test #57: test_graphsym_3 .................. Passed 0.92 sec test 60 Start 60: test_gzip_1 @@ -12446,9 +12456,27 @@ 60: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 60: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 60: Test timeout computed to be: 1500 +56: smiles: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CNCc1ccccc1)O +56: mol1.NumAtoms = 24 +56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O +56: mol2.NumAtoms = 24 +56: . +56: 59: stereo/razinger_fig7_48.mol + 55/229 Test #56: test_graphsym_2 .................. Passed 1.02 sec +test 61 + Start 61: test_addh_1 + +61: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "addhtest" "1" +61: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +61: Environment variables: +61: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +61: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +61: Test timeout computed to be: 1500 60: 60: # Testing gzip handling... +61: +61: # Testing addh handling... 59: 1: 2 59: 2: 3 59: 3: 3 @@ -12538,6 +12566,7 @@ 59: 12: 1 59: 13: 1 59: stereo/razinger_fig7_60.mol +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/3o8g_uff.sdf 59: 1: 3 59: 2: 7 59: 3: 4 @@ -12579,19 +12608,16 @@ 59: 10: 1 59: 11: 1 59: 12: 1 - 58/229 Test #59: test_graphsym_5 .................. Passed 0.36 sec -test 61 - Start 61: test_addh_1 + 56/229 Test #59: test_graphsym_5 .................. Passed 0.78 sec +test 62 + Start 62: test_implicitH_1 -61: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "addhtest" "1" -61: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -61: Environment variables: -61: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -61: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -61: Test timeout computed to be: 1500 -61: -61: # Testing addh handling... -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/3o8g_uff.sdf +62: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "implicitHtest" "1" +62: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +62: Environment variables: +62: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +62: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +62: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/10gs_vww.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/12gs_0hh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/13gs_sas.sdf @@ -12658,16 +12684,79 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al8_dhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aln_ctd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1alw_isa.sdf +62: Mol#0, Title 2707, Original atoms vs New atoms: 10 vs 10 +62: +62: Mol#1, Title 167, Original atoms vs New atoms: 16 vs 16 +62: +62: Mol#2, Title 281, Original atoms vs New atoms: 2 vs 2 +62: +62: Mol#3, Title 1419, Original atoms vs New atoms: 54 vs 54 +62: +62: Mol#4, Title 1600, Original atoms vs New atoms: 37 vs 37 +62: +62: Mol#5, Title 5081, Original atoms vs New atoms: 38 vs 38 +62: +62: Mol#6, Title 5726, Original atoms vs New atoms: 32 vs 32 +62: +62: Mol#7, Title 9107, Original atoms vs New atoms: 36 vs 36 +62: +62: Mol#8, Title 9550, Original atoms vs New atoms: 5 vs 5 +62: +62: Mol#9, Title 9863, Original atoms vs New atoms: 2 vs 2 +62: +62: Mol#10, Title 14768, Original atoms vs New atoms: 6 vs 6 +62: +62: Mol#11, Title 14857, Original atoms vs New atoms: 18 vs 18 +62: +62: Mol#12, Title 14858, Original atoms vs New atoms: 19 vs 19 +62: +62: Mol#13, Title 19914, Original atoms vs New atoms: 15 vs 15 +62: +62: Mol#14, Title 20438, Original atoms vs New atoms: 19 vs 19 +62: +62: Mol#15, Title 20939, Original atoms vs New atoms: 12 vs 12 +62: +62: Mol#16, Title 20940, Original atoms vs New atoms: 20 vs 20 +62: +62: Mol#17, Title 21316, Original atoms vs New atoms: 19 vs 19 +62: +62: Mol#18, Title 21317, Original atoms vs New atoms: 13 vs 13 +62: +62: Mol#19, Title 21318, Original atoms vs New atoms: 17 vs 17 +62: +62: Mol#20, Title 21857, Original atoms vs New atoms: 15 vs 15 +62: +62: Mol#21, Title 23356, Original atoms vs New atoms: 22 vs 22 +62: +62: Mol#22, Title 23699, Original atoms vs New atoms: 22 vs 22 +62: +62: Mol#23, Title 24261, Original atoms vs New atoms: 3 vs 3 +62: +62: Mol#24, Title 24530, Original atoms vs New atoms: 4 vs 4 +62: +62: Mol#25, Title 24771, Original atoms vs New atoms: 10 vs 10 +62: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ami_mic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1amr_mae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1an9_be2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aob_ddu.sdf + 57/229 Test #62: test_implicitH_1 ................. Passed 0.84 sec +test 63 + Start 63: test_lssr_1 + +63: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "1" +63: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +63: Environment variables: +63: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +63: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +63: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aod_ins.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aoe_gw3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aqx_gtd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1arh_ppd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asc_npl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asl_pla.sdf +63: Shuffling: aromatics.smi 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1at1_pct.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1atl_0qi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ax9_edr.sdf @@ -12810,6 +12899,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx9_nhp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cxv_cbp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1czm_aas.sdf + 58/229 Test #60: test_gzip_1 ...................... Passed 3.09 sec +test 64 + Start 64: test_lssr_2 + +64: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "2" +64: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +64: Environment variables: +64: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +64: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +64: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0m_blg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0x_mnq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0y_onp.sdf @@ -12823,6 +12922,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1y_3bt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3g_bre.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3h_a26.sdf +64: Shuffling: nci.smi 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d4h_beh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d5j_mm3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6n_ppo.sdf @@ -12830,17 +12930,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7i_dss.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7j_buq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7v_nma.sdf - 59/229 Test #60: test_gzip_1 ...................... Passed 1.64 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7x_spc.sdf -test 62 - Start 62: test_implicitH_1 - -62: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "implicitHtest" "1" -62: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -62: Environment variables: -62: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -62: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -62: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8f_spi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8m_bbh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d9i_00p.sdf @@ -12859,6 +12949,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1de6_rns.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ded_qps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dfi_nad.sdf + 59/229 Test #63: test_lssr_1 ...................... Passed 2.00 sec +test 65 + Start 65: test_lssr_3 + +65: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "3" +65: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +65: Environment variables: +65: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +65: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +65: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dg7_wrb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dgp_foh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dia_l24.sdf @@ -12873,6 +12973,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dkf_bms.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dl7_nch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dm6_ph3.sdf +65: Shuffling: attype.00.smi 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmb_bcd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_ap4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_itu.sdf @@ -12968,71 +13069,9 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep4_s11.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep9_cp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eqc_cts.sdf -62: Mol#0, Title 2707, Original atoms vs New atoms: 10 vs 10 -62: -62: Mol#1, Title 167, Original atoms vs New atoms: 16 vs 16 -62: -62: Mol#2, Title 281, Original atoms vs New atoms: 2 vs 2 -62: -62: Mol#3, Title 1419, Original atoms vs New atoms: 54 vs 54 -62: -62: Mol#4, Title 1600, Original atoms vs New atoms: 37 vs 37 -62: -62: Mol#5, Title 5081, Original atoms vs New atoms: 38 vs 38 -62: -62: Mol#6, Title 5726, Original atoms vs New atoms: 32 vs 32 -62: -62: Mol#7, Title 9107, Original atoms vs New atoms: 36 vs 36 -62: -62: Mol#8, Title 9550, Original atoms vs New atoms: 5 vs 5 -62: -62: Mol#9, Title 9863, Original atoms vs New atoms: 2 vs 2 -62: -62: Mol#10, Title 14768, Original atoms vs New atoms: 6 vs 6 -62: -62: Mol#11, Title 14857, Original atoms vs New atoms: 18 vs 18 -62: -62: Mol#12, Title 14858, Original atoms vs New atoms: 19 vs 19 -62: -62: Mol#13, Title 19914, Original atoms vs New atoms: 15 vs 15 -62: -62: Mol#14, Title 20438, Original atoms vs New atoms: 19 vs 19 -62: -62: Mol#15, Title 20939, Original atoms vs New atoms: 12 vs 12 -62: -62: Mol#16, Title 20940, Original atoms vs New atoms: 20 vs 20 -62: -62: Mol#17, Title 21316, Original atoms vs New atoms: 19 vs 19 -62: -62: Mol#18, Title 21317, Original atoms vs New atoms: 13 vs 13 -62: -62: Mol#19, Title 21318, Original atoms vs New atoms: 17 vs 17 -62: -62: Mol#20, Title 21857, Original atoms vs New atoms: 15 vs 15 -62: -62: Mol#21, Title 23356, Original atoms vs New atoms: 22 vs 22 -62: -62: Mol#22, Title 23699, Original atoms vs New atoms: 22 vs 22 -62: -62: Mol#23, Title 24261, Original atoms vs New atoms: 3 vs 3 -62: -62: Mol#24, Title 24530, Original atoms vs New atoms: 4 vs 4 -62: -62: Mol#25, Title 24771, Original atoms vs New atoms: 10 vs 10 -62: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1equ_eqi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1erb_etr.sdf - 60/229 Test #62: test_implicitH_1 ................. Passed 0.50 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1est_tsu.sdf -test 63 - Start 63: test_lssr_1 - -63: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "1" -63: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -63: Environment variables: -63: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -63: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -63: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1etr_mit.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ets_mid.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ev9_gts.sdf @@ -13050,7 +13089,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f06_2np.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0r_815.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0s_pr2.sdf -63: Shuffling: aromatics.smi 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0t_pr1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0u_rpr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3b_gbx.sdf @@ -13254,16 +13292,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvr_xk2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hw8_114.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwi_115.sdf - 61/229 Test #63: test_lssr_1 ...................... Passed 0.91 sec -test 64 - Start 64: test_lssr_2 - -64: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "2" -64: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -64: Environment variables: -64: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -64: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -64: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwj_116.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwk_117.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwl_fbi.sdf @@ -13275,7 +13303,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i2z_654.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i30_826.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i32_nmd.sdf -64: Shuffling: nci.smi 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i33_tnd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i5r_hyc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i6k_tym.sdf @@ -14004,12 +14031,23 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qye_cdy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz5_kab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz6_jas.sdf + 60/229 Test #65: test_lssr_3 ...................... Passed 11.45 sec +test 66 + Start 66: test_lssr_4 + +66: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "4" +66: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +66: Environment variables: +66: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +66: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +66: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzr_cdx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzy_tde.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r0e_dfn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1h_bir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1i_ti1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1j_oir.sdf +66: Shuffling: rings/tetrahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1k_p1a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1o_sdc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r20_hwg.sdf @@ -14046,6 +14084,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1re8_bd2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rej_b1l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rek_b8l.sdf +66: Shuffling: rings/cubane.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rev_tb9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf2_bv4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf4_spq.sdf @@ -14060,6 +14099,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkg_vd1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkh_vd2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rm0_d6p.sdf +66: Shuffling: rings/cubane2.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rne_c60.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ro9_8br.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ros_deo.sdf @@ -14071,6 +14111,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rry_204.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs2_209.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs4_45p.sdf +66: Shuffling: rings/octahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs8_dp2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs9_d7p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsd_psb.sdf @@ -14081,9 +14122,11 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt6_uc3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt7_uc4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rti_hef.sdf +66: Shuffling: rings/bridged1.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rv1_imz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rw8_580.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rwq_5ap.sdf +66: Shuffling: rings/fullerene20.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rxo_rub.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry0_pg2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry8_rut.sdf @@ -14171,6 +14214,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t7k_bh0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t8i_ehd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t93_flv.sdf +66: Shuffling: rings/fullerene60.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9b_1cs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9c_1sm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9w_nfn.sdf @@ -15639,9 +15683,20 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1u_4tn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1v_5tn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p2h_994.sdf + 61/229 Test #66: test_lssr_4 ...................... Passed 18.05 sec +test 67 + Start 67: test_lssr_5 + +67: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "5" +67: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +67: Environment variables: +67: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +67: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +67: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p2i_608.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p33_j07.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p37_m13.sdf +67: Verify LSSR: rings/tetrahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3l_g3a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3o_gta.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3q_gp3.sdf @@ -15688,7 +15743,13 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pid_ysa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pin_leg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pio_2mi.sdf +67: Verify LSSR: rings/cubane.mdl +67: Verify LSSR: rings/cubane2.mdl +67: Verify LSSR: rings/octahedron.mdl +67: Verify LSSR: rings/bridged1.mdl +67: Verify LSSR: rings/fullerene20.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pit_4hy.sdf +67: Verify LSSR: rings/fullerene60.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2piy_528.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2piz_606.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj0_922.sdf @@ -15699,6 +15760,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj5_11b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj6_059.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj7_235.sdf + 62/229 Test #67: test_lssr_5 ...................... Passed 0.60 sec +test 68 + Start 68: test_isomorphism_1 + +68: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "1" +68: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +68: Environment variables: +68: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +68: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +68: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj8_17a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj9_281.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pja_33z.sdf @@ -15765,6 +15836,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6r_sf2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q7q_c2b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q85_973.sdf + 63/229 Test #68: test_isomorphism_1 ............... Passed 0.66 sec +test 69 + Start 69: test_isomorphism_2 + +69: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "2" +69: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +69: Environment variables: +69: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +69: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +69: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8g_azx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8i_rdc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8m_fbp.sdf @@ -15776,6 +15857,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q96_a18.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q9f_c3s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbp_527.sdf +69: testIsomorphism2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbq_4b3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbr_910.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbs_024.sdf @@ -15835,8 +15917,19 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu6_857.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu9_eug.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qum_tag.sdf +69: 1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qv4_qv4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwd_4am.sdf + 64/229 Test #69: test_isomorphism_2 ............... Passed 0.75 sec +test 70 + Start 70: test_isomorphism_3 + +70: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "3" +70: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +70: Environment variables: +70: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +70: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +70: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwe_gna.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwg_g28.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwi_g20.sdf @@ -15849,6 +15942,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r0y_aly.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r1n_epl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r1p_dpj.sdf +70: testIsomorphism3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r2l_pb9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r2w_4pg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r3m_scx.sdf @@ -15898,10 +15992,21 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhw_c0e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhy_mlz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ria_289.sdf +70: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rib_gmh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rid_291.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rie_293.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rip_34q.sdf + 65/229 Test #70: test_isomorphism_3 ............... Passed 0.70 sec +test 71 + Start 71: test_isomorphism_4 + +71: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "4" +71: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +71: Environment variables: +71: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +71: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +71: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rj4_ad7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rjp_886.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rkd_3pp.sdf @@ -15911,6 +16016,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2roy_p28.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2sli_skd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tcl_ro4.sdf +71: testIsomorphism4 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tct_ctc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tdt_npi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tmn_0fa.sdf @@ -15994,7 +16100,18 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ve1_w2x.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2veg_pmm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vek_asf.sdf +71: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2veu_iz1.sdf + 66/229 Test #71: test_isomorphism_4 ............... Passed 0.87 sec +test 72 + Start 72: test_isomorphism_5 + +72: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "5" +72: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +72: Environment variables: +72: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +72: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +72: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vev_iz2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vew_iz3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vex_iz4.sdf @@ -16076,9 +16193,23 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vz7_pxi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzm_nrb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzq_unf.sdf +72: 3 +72: 1 +72: 2 +72: 1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzs_gcs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzt_pnj.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 11 N + 67/229 Test #72: test_isomorphism_5 ............... Passed 0.81 sec +test 73 + Start 73: test_isomorphism_6 + +73: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "6" +73: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +73: Environment variables: +73: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +73: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +73: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w05_frt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w06_frv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w08_tpo.sdf @@ -16086,6 +16217,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0a_cii.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0b_cmw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0j_zat.sdf +73: testAutomorphismMask 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0u_c7c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0v_lzr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0w_lzs.sdf @@ -16147,8 +16279,28 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wi5_zz5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wi7_2kl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wi9_1d2.sdf +73: 4 +73: 8 +73: 0 1 2 3 4 5 9 8 7 10 11 12 13 +73: 0 1 2 3 4 5 9 8 13 12 11 10 7 +73: 4 3 2 1 0 5 9 8 7 10 11 12 13 +73: 4 3 2 1 0 5 9 8 13 12 11 10 7 +73: 10 7 8 13 12 11 9 2 1 0 5 4 3 +73: 10 7 8 13 12 11 9 2 3 4 5 0 1 +73: 12 13 8 7 10 11 9 2 1 0 5 4 3 +73: 12 13 8 7 10 11 9 2 3 4 5 0 1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wj6_zz8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wjp_d17.sdf + 68/229 Test #73: test_isomorphism_6 ............... Passed 0.59 sec +test 74 + Start 74: test_isomorphism_7 + +74: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "7" +74: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +74: Environment variables: +74: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +74: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +74: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wk6_iur.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wka_p89.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wkm_pfy.sdf @@ -16156,6 +16308,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wls_x13.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wm3_nfl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wm4_vgj.sdf +74: testAutomorphismMask2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wmd_zz0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wnz_2op.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wo8_077.sdf @@ -16197,6 +16350,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxh_zzo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxi_s30.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxj_rw3.sdf + 69/229 Test #74: test_isomorphism_7 ............... Passed 0.50 sec +test 75 + Start 75: test_isomorphism_8 + +75: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "8" +75: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +75: Environment variables: +75: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +75: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +75: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxk_rw4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxl_zs4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wxm_zzm.sdf @@ -16208,6 +16371,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wyg_461.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wyp_kdn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wz0_zzt.sdf +75: testAutomorphismPreMapping 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wz6_zo0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wzd_3pg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wzi_5fn.sdf @@ -16273,14 +16437,26 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xda_jps.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xe2_oes.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xef_ar8.sdf +75: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xeg_ci9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xei_ark.sdf + 70/229 Test #75: test_isomorphism_8 ............... Passed 0.56 sec +test 76 + Start 76: test_isomorphism_9 + +76: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "9" +76: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +76: Environment variables: +76: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +76: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +76: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xej_okd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xg4_xc2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xg5_ec2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xg5_ec5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xh5_x37.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xhm_k26.sdf +76: testIsomorphism9 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xhr_c0p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xi4_aft.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xir_00j.sdf @@ -16334,6 +16510,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xuj_tz5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xv1_eca.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xvd_as6.sdf + 71/229 Test #76: test_isomorphism_9 ............... Passed 0.52 sec +test 77 + Start 77: test_multicml_1 + +77: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "multicmltest" "1" +77: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +77: Environment variables: +77: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +77: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +77: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xvn_kls.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xvq_9ds.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xvu_9dn.sdf @@ -16345,6 +16531,8 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xx2_13c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xx3_tae.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xx4_13i.sdf +77: +77: # Testing handling of multi-molecule cml files... 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xx5_13n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xya_7l4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xyd_3es.sdf @@ -16384,11 +16572,31 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y76_cb7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y77_cb8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y7x_mza.sdf + 72/229 Test #77: test_multicml_1 .................. Passed 0.61 sec +test 78 + Start 78: test_periodic_1 + +78: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "1" +78: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +78: Environment variables: +78: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +78: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +78: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y7z_c0z.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y81_931.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y88_2er.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y91_98j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yac_937.sdf + 73/229 Test #78: test_periodic_1 .................. Passed 0.07 sec +test 79 + Start 79: test_periodic_2 + +79: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "2" +79: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +79: Environment variables: +79: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +79: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +79: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yak_osv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yb9_ha0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ybs_s2g.sdf @@ -16396,6 +16604,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ybu_cx9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yc3_mw5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yca_zm3.sdf + 74/229 Test #79: test_periodic_2 .................. Passed 0.07 sec +test 80 + Start 80: test_periodic_3 + +80: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "3" +80: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +80: Environment variables: +80: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +80: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +80: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycf_ycf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycm_30a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycn_p61.sdf @@ -16450,11 +16668,31 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yvk_mru.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ywp_a42.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yxj_n3c.sdf + 75/229 Test #80: test_periodic_3 .................. Passed 0.52 sec +test 81 + Start 81: test_periodic_4 + +81: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "4" +81: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +81: Environment variables: +81: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +81: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +81: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yxn_azy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yy1_nlc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yze_nob.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z0p_4pt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z24_dor.sdf + 76/229 Test #81: test_periodic_4 .................. Passed 0.07 sec +test 82 + Start 82: test_regressions_1 + +82: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1" +82: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +82: Environment variables: +82: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +82: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +82: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z2p_dol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z2w_770.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z3h_blo.sdf @@ -16971,7 +17209,17 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dko_ihz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dl9_v2h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dle_gfa.sdf + 77/229 Test #64: test_lssr_2 ...................... Passed 43.20 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dlg_gwe.sdf +test 83 + Start 83: test_regressions_221 + +83: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "221" +83: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +83: Environment variables: +83: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +83: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +83: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dn5_53n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dnd_ll2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dne_ll1.sdf @@ -17487,16 +17735,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h8b_nsy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h8c_nsz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h98_b5p.sdf - 62/229 Test #64: test_lssr_2 ...................... Passed 20.17 sec -test 65 - Start 65: test_lssr_3 - -65: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "3" -65: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -65: Environment variables: -65: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -65: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -65: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h9f_92m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h9k_ufp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h9o_9bd.sdf @@ -17506,7 +17744,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hac_361.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hb4_e2b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hc5_82x.sdf -65: Shuffling: attype.00.smi 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hc6_088.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hc8_pd4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hcb_lt2.sdf @@ -18108,7 +18345,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mtl_fef.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mu6_bxl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mv5_xfe.sdf -17: /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mvh_wfe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mvl_38p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mvm_39p.sdf @@ -18641,16 +18877,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qih_fg7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qih_ni7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qio_qid.sdf - 63/229 Test #65: test_lssr_3 ...................... Passed 6.48 sec -test 66 - Start 66: test_lssr_4 - -66: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "4" -66: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -66: Environment variables: -66: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -66: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -66: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qip_p4y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qiy_qi1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qiz_qi2.sdf @@ -18660,7 +18886,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qjz_qjz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qk0_qk0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qk5_qk5.sdf -66: Shuffling: rings/tetrahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qkd_hi0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qkk_smh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qkl_smr.sdf @@ -18733,7 +18958,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r6t_lu1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r7l_pal.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r7o_m61.sdf -66: Shuffling: rings/cubane.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r7q_fav.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r7r_faz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r88_14f.sdf @@ -18741,7 +18965,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r8h_zom.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r8i_xcx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r91_06h.sdf -66: Shuffling: rings/cubane2.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r92_06j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rad_nfx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ral_04z.sdf @@ -18750,7 +18973,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rba_cod.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rcf_bs4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rci_m3i.sdf -66: Shuffling: rings/octahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rcj_3rc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rck_1fp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rcl_5ao.sdf @@ -18761,10 +18983,8 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rdp_nmf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3re4_to1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rey_xac.sdf -66: Shuffling: rings/bridged1.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rfm_cff.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rga_lsb.sdf -66: Shuffling: rings/fullerene20.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rgf_bax.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rgt_ez4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rh4_ddg.sdf @@ -18823,7 +19043,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rwq_3rw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rx2_slo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rye_unr.sdf -66: Shuffling: rings/fullerene60.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ryz_ryz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rz1_rz1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rz7_rz7.sdf @@ -20086,16 +20305,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c8k_bmr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c8r_6yt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c9f_gq2.sdf - 64/229 Test #66: test_lssr_4 ...................... Passed 7.07 sec -test 67 - Start 67: test_lssr_5 - -67: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "5" -67: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -67: Environment variables: -67: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -67: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -67: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c9f_gq4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4c9x_vhs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ca4_kgm.sdf @@ -20117,7 +20326,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ccu_awf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cd0_awj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cd3_8e9.sdf -67: Verify LSSR: rings/tetrahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ce1_7fk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ce2_bo5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ce3_l4v.sdf @@ -20169,15 +20377,9 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ciy_ndy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cj3_e4f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cj4_s3g.sdf -67: Verify LSSR: rings/cubane.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cj5_4vw.sdf -67: Verify LSSR: rings/cubane2.mdl -67: Verify LSSR: rings/octahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cje_q31.sdf -67: Verify LSSR: rings/bridged1.mdl -67: Verify LSSR: rings/fullerene20.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cjf_rvn.sdf -67: Verify LSSR: rings/fullerene60.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cjk_h39.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cjl_9pa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cjp_4d2.sdf @@ -20200,16 +20402,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cmt_gwh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cmu_iv7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cn1_m1f.sdf - 65/229 Test #67: test_lssr_5 ...................... Passed 0.61 sec -test 68 - Start 68: test_isomorphism_1 - -68: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "1" -68: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -68: Environment variables: -68: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -68: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -68: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cn6_n9s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cnh_3u9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cnp_9c4.sdf @@ -20276,16 +20468,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cww_hw9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cxu_62y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cxw_6mk.sdf - 66/229 Test #68: test_isomorphism_1 ............... Passed 0.55 sec -test 69 - Start 69: test_isomorphism_2 - -69: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "2" -69: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -69: Environment variables: -69: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -69: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -69: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cxx_640.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cxy_dgr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4cyg_rrv.sdf @@ -20312,7 +20494,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d39_olw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d3b_6j0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d3i_1et.sdf -69: testIsomorphism2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d3j_xfn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d3m_ivu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4d3n_sk6.sdf @@ -20370,20 +20551,9 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ddk_0hn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ddl_0jq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ddm_0ho.sdf -69: 1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ddr_mmv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dea_nhi.sdf - 67/229 Test #69: test_isomorphism_2 ............... Passed 0.48 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4deb_nhj.sdf -test 70 - Start 70: test_isomorphism_3 - -70: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "3" -70: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -70: Environment variables: -70: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -70: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -70: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ded_nhu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4deg_0jj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4deh_0jk.sdf @@ -20395,7 +20565,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dfk_0l5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dfl_0k0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dfm_0l6.sdf -70: testIsomorphism3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dfn_0k1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dfp_0l7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dgg_i76.sdf @@ -20433,33 +20602,20 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dlp_mse.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dm6_ttb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dmn_0l9.sdf -70: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dnj_ann.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4do4_djn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dob_grc.sdf - 68/229 Test #70: test_isomorphism_3 ............... Passed 0.55 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dpd_dhf.sdf -test 71 - Start 71: test_isomorphism_4 - -71: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "4" -71: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -71: Environment variables: -71: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -71: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -71: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dph_p65.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dq4_eic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4drj_rap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4drk_i63.sdf -17: /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4drn_0mc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dro_0md.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4drq_0os.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dsa_d1c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dsc_a8s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dsy_0lo.sdf -71: testIsomorphism4 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dsz_dc3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dt2_0lv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4dtc_d5c.sdf @@ -20523,19 +20679,8 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ebd_0oj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ebv_0o7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ebw_0pf.sdf -71: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ec0_7pq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4edy_9pq.sdf - 69/229 Test #71: test_isomorphism_4 ............... Passed 0.37 sec -test 72 - Start 72: test_isomorphism_5 - -72: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "5" -72: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -72: Environment variables: -72: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -72: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -72: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4edz_0o5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ee0_0o4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eeq_0ox.sdf @@ -20612,23 +20757,9 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eyj_n61.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eyl_0rv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eym_0rx.sdf -72: 3 -72: 1 -72: 2 -72: 1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4eyw_l0r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ez5_0rs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ezj_0sc.sdf - 70/229 Test #72: test_isomorphism_5 ............... Passed 0.37 sec -test 73 - Start 73: test_isomorphism_6 - -73: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "6" -73: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -73: Environment variables: -73: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -73: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -73: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ezk_0sd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ezl_0se.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f08_1rs.sdf @@ -20640,7 +20771,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f2a_0sf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f2a_2ob.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f2d_rb0.sdf -73: testAutomorphismMask 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f2p_2el.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f45_dn4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4f46_dvn.sdf @@ -20701,29 +20831,9 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fia_0u9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fic_0ul.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fim_cel.sdf -73: 4 -73: 8 -73: 0 1 2 3 4 5 9 8 7 10 11 12 13 -73: 0 1 2 3 4 5 9 8 13 12 11 10 7 -73: 4 3 2 1 0 5 9 8 7 10 11 12 13 -73: 4 3 2 1 0 5 9 8 13 12 11 10 7 -73: 10 7 8 13 12 11 9 2 1 0 5 4 3 -73: 10 7 8 13 12 11 9 2 3 4 5 0 1 -73: 12 13 8 7 10 11 9 2 1 0 5 4 3 -73: 12 13 8 7 10 11 9 2 3 4 5 0 1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fjy_fjy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fjz_4fj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fk3_325.sdf - 71/229 Test #73: test_isomorphism_6 ............... Passed 0.37 sec -test 74 - Start 74: test_isomorphism_7 - -74: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "7" -74: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -74: Environment variables: -74: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -74: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -74: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fk6_0uj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fkj_11k.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fkr_45k.sdf @@ -20737,7 +20847,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fli_y16.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fll_yz6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fm5_df0.sdf -74: testAutomorphismMask2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fm7_0up.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fm8_0uq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4fnc_hmu.sdf @@ -20822,17 +20931,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4g0k_0vs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4g0u_asw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4g0v_mix.sdf - 72/229 Test #74: test_isomorphism_7 ............... Passed 0.45 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4g0w_ake.sdf -test 75 - Start 75: test_isomorphism_8 - -75: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "8" -75: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -75: Environment variables: -75: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -75: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -75: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4g11_0w7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4g16_0vm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4g17_0vn.sdf @@ -20840,7 +20939,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4g1f_0wg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4g1n_nzt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4g1w_g1w.sdf -75: testAutomorphismPreMapping 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4g1x_tqu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4g1y_0vo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4g1z_0vp.sdf @@ -20891,19 +20989,8 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gca_2x9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gch_dmc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gcq_0jm.sdf -75: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gd4_0ws.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gdy_0x1.sdf - 73/229 Test #75: test_isomorphism_8 ............... Passed 0.38 sec -test 76 - Start 76: test_isomorphism_9 - -76: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "9" -76: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -76: Environment variables: -76: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -76: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -76: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ge4_0ke.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ge7_0k5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ge8_0wu.sdf @@ -20914,7 +21001,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gfd_0yb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gfg_0xf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gfn_suy.sdf -76: testIsomorphism9 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gfo_0x2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gg5_0j3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gg7_0j8.sdf @@ -20981,16 +21067,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gu6_10n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gu9_4gu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gub_0y4.sdf - 74/229 Test #76: test_isomorphism_9 ............... Passed 0.36 sec -test 77 - Start 77: test_multicml_1 - -77: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "multicmltest" "1" -77: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -77: Environment variables: -77: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -77: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -77: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gue_qct.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gui_qic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4guw_lp5.sdf @@ -21004,8 +21080,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gvt_0sg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gw8_3ra.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gxm_0wv.sdf -77: -77: # Testing handling of multi-molecule cml files... 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gxs_0ys.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gyz_d5m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h0z_amu.sdf @@ -21072,16 +21146,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hhy_15r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hhz_15s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hib_16b.sdf - 75/229 Test #77: test_multicml_1 .................. Passed 0.42 sec -test 78 - Start 78: test_periodic_1 - -78: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "1" -78: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -78: Environment variables: -78: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -78: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -78: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hiq_16v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hj2_lz6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hjl_15o.sdf @@ -21107,16 +21171,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hm8_16r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hmb_pzz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hmh_f94.sdf - 76/229 Test #78: test_periodic_1 .................. Passed 0.08 sec -test 79 - Start 79: test_periodic_2 - -79: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "2" -79: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -79: Environment variables: -79: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -79: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -79: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hmn_16j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hmt_nnv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hmu_wub.sdf @@ -21137,16 +21191,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hu1_v13.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4huo_rs8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hup_19m.sdf - 77/229 Test #79: test_periodic_2 .................. Passed 0.08 sec -test 80 - Start 80: test_periodic_3 - -80: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "3" -80: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -80: Environment variables: -80: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -80: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -80: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hur_aco.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hus_vir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hv3_19l.sdf @@ -21240,16 +21284,6 @@ 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 15 N 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 23 N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4i9h_1e4.sdf - 78/229 Test #80: test_periodic_3 .................. Passed 0.45 sec -test 81 - Start 81: test_periodic_4 - -81: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "4" -81: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -81: Environment variables: -81: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -81: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -81: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4i9i_1dy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4i9j_xp5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4i9n_1e5.sdf @@ -21260,22 +21294,13 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ia1_biv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ia9_ia9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4iaq_2gm.sdf - 79/229 Test #81: test_periodic_4 .................. Passed 0.05 sec -test 82 - Start 82: test_regressions_1 - -82: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1" -82: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -82: Environment variables: -82: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -82: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -82: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ib4_erm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ib9_cat.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ibb_1dk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ibc_12g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ibd_1dl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ibe_11y.sdf +18: 137 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ibf_1d5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ibg_1d6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ibi_1d8.sdf @@ -21413,6 +21438,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j3l_aj5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j3m_aj8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j51_n75.sdf +17: /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j52_1j3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j53_1j4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4j58_53z.sdf @@ -23271,7 +23297,17 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x5z_3xy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x60_3xv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x6e_42h.sdf + 78/229 Test #27: test_canonstable_1 ............... Passed 133.90 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x6f_3xu.sdf +test 84 + Start 84: test_regressions_222 + +84: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "222" +84: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +84: Environment variables: +84: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +84: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +84: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x6h_3xt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x6i_3y1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x6m_3y3.sdf @@ -23305,6 +23341,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xdl_40d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xdm_gdm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xe0_40l.sdf + 79/229 Test #84: test_regressions_222 ............. Passed 0.46 sec +test 85 + Start 85: test_regressions_223 + +85: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "223" +85: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +85: Environment variables: +85: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +85: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +85: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xew_40n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xg3_x3g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xg4_x4g.sdf @@ -23359,6 +23405,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xuc_43g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xud_43h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xue_43j.sdf + 80/229 Test #85: test_regressions_223 ............. Passed 0.52 sec +test 86 + Start 86: test_regressions_224 + +86: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "224" +86: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +86: Environment variables: +86: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +86: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +86: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xuh_sfi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xui_2vc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xv1_904.sdf @@ -23402,6 +23458,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y2x_4a0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y2y_49z.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y32_49f.sdf + 81/229 Test #86: test_regressions_224 ............. Passed 0.49 sec +test 87 + Start 87: test_regressions_225 + +87: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "225" +87: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +87: Environment variables: +87: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +87: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +87: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y34_45z.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y36_45l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y37_45j.sdf @@ -23458,7 +23524,17 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y6s_48s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y71_48w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y72_lz9.sdf + 82/229 Test #87: test_regressions_225 ............. Passed 0.49 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y73_xpy.sdf +test 88 + Start 88: test_regressions_226 + +88: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "226" +88: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +88: Environment variables: +88: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +88: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +88: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y79_4o6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y7a_987.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y7f_48x.sdf @@ -23500,8 +23576,126 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yde_4c7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ydf_4b1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ydg_g3g.sdf +88: Rep: 0 +88: 0 [H] --> [H] ([H]) +88: 1 [H][H] --> [H][H] ([H][H]) +88: 2 [HH] --> [HH] ([HH]) +88: 3 C --> C (C) +88: 4 [C] --> [C] ([C]) +88: 5 [CH] --> [CH] ([CH]) +88: 6 [CH3] --> [CH3] ([CH3]) +88: 7 [CH4] --> C (C) +88: 8 [CH5] --> [CH5] ([CH5]) +88: 9 C[H] --> C (C) +88: 10 [C][H] --> [CH] ([CH]) +88: 11 [CH3][H] --> C (C) +88: 12 [CH2]([H])[H] --> C (C) +88: 13 [U][H] --> [UH] ([UH]) +88: 14 [UH2] --> [UH2] ([UH2]) +88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) +88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) +88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) +88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) +88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) +88: 20 C[H:1] --> C (C) +88: 21 C[2H] --> C[2H] (C[2H]) +88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) +88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) +88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) +88: 25 F[I]F --> F[I]F (F[I]F) +88: Rep: 1 +88: 0 [H] --> [H] ([H]) +88: 1 [H][H] --> [H][H] ([H][H]) +88: 2 [HH] --> [HH] ([HH]) +88: 3 C --> C (C) +88: 4 [C] --> [C] ([C]) +88: 5 [CH] --> [CH] ([CH]) +88: 6 [CH3] --> [CH3] ([CH3]) +88: 7 [CH4] --> C (C) +88: 8 [CH5] --> [CH5] ([CH5]) +88: 9 C[H] --> C[H] (C[H]) +88: 10 [C][H] --> [C][H] ([C][H]) +88: 11 [CH3][H] --> C[H] (C[H]) +88: 12 [CH2]([H])[H] --> C([H])[H] (C([H])[H]) +88: 13 [U][H] --> [U][H] ([U][H]) +88: 14 [UH2] --> [UH2] ([UH2]) +88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) +88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) +88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) +88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) +88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) +88: 20 C[H:1] --> C[H] (C[H]) +88: 21 C[2H] --> C[2H] (C[2H]) +88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) +88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) +88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) +88: 25 F[I]F --> F[I]F (F[I]F) +88: Rep: 2 +88: 0 [H] --> [H] ([H]) +88: 1 [H][H] --> [H][H] ([H][H]) +88: 2 [HH] --> [H][H] ([H][H]) +88: 3 C --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) +88: 4 [C] --> [C] ([C]) +88: 5 [CH] --> [C][H] ([C][H]) +88: 6 [CH3] --> [C]([H])([H])[H] ([C]([H])([H])[H]) +88: 7 [CH4] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) +88: 8 [CH5] --> [C]([H])([H])([H])([H])[H] ([C]([H])([H])([H])([H])[H]) +88: 9 C[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) +88: 10 [C][H] --> [C][H] ([C][H]) +88: 11 [CH3][H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) +88: 12 [CH2]([H])[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) +88: 13 [U][H] --> [U][H] ([U][H]) +88: 14 [UH2] --> [U]([H])[H] ([U]([H])[H]) +88: 15 [C@@H](Br)(Cl)I --> [C@](Br)(Cl)(I)[H] ([C@](Br)(Cl)(I)[H]) +88: 16 Br[C@@H](Cl)I --> Br[C@@](Cl)(I)[H] (Br[C@@](Cl)(I)[H]) +88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) +88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) +88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) +88: 20 C[H:1] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) +88: 21 C[2H] --> C([2H])([H])([H])[H] (C([2H])([H])([H])[H]) +88: 22 c1ccccc1 --> c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H] (c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H]) +88: 23 c1cnccc1 --> c1(c(nc(c(c1[H])[H])[H])[H])[H] (c1(c(nc(c(c1[H])[H])[H])[H])[H]) +88: 24 c1c[nH]cc1 --> c1(c(n(c(c1[H])[H])[H])[H])[H] (c1(c(n(c(c1[H])[H])[H])[H])[H]) +88: 25 F[I]F --> F[I]F (F[I]F) +88: Rep: 3 +88: 0 [H] --> [#1] ([#1]) +88: 1 [H][H] --> [#1][#1] ([#1][#1]) +88: 2 [HH] --> [#1] ([#1]) +88: 3 C --> C (C) +88: 4 [C] --> C (C) +88: 5 [CH] --> C (C) +88: 6 [CH3] --> C (C) +88: 7 [CH4] --> C (C) +88: 8 [CH5] --> C (C) +88: 9 C[H] --> [C!H0] ([C!H0]) +88: 10 [C][H] --> [C!H0] ([C!H0]) +88: 11 [CH3][H] --> [C!H0] ([C!H0]) +88: 12 [CH2]([H])[H] --> [C!H0!H1] ([C!H0!H1]) +88: 13 [U][H] --> [U!H0] ([U!H0]) +88: 14 [UH2] --> [U] ([U]) +88: 15 [C@@H](Br)(Cl)I --> [C](Br)(Cl)I ([C](Br)(Cl)I) +88: 16 Br[C@@H](Cl)I --> Br[C](Cl)I (Br[C](Cl)I) +88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) +88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) +88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) +88: 20 C[H:1] --> [C!H0] ([C!H0]) +88: 21 C[2H] --> C[2#1] (C[2#1]) +88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) +88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) +88: 24 c1c[nH]cc1 --> c1cncc1 (c1cncc1) +88: 25 F[I]F --> FIF (FIF) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ydm_4aj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ydn_2wn.sdf + 83/229 Test #88: test_regressions_226 ............. Passed 0.51 sec +test 89 + Start 89: test_regressions_227 + +89: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "227" +89: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +89: Environment variables: +89: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +89: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +89: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yef_4cq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yff_4cv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yfi_4cw.sdf @@ -23552,7 +23746,17 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yoj_rfm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yp1_2ba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yp8_4gf.sdf + 84/229 Test #89: test_regressions_227 ............. Passed 0.57 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ypd_dkg.sdf +test 90 + Start 90: test_regressions_228 + +90: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "228" +90: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +90: Environment variables: +90: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +90: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +90: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yps_4f6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ypw_4fd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ypx_4fg.sdf @@ -23605,6 +23809,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yv5_svr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yvc_4kh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yve_4kk.sdf + 85/229 Test #90: test_regressions_228 ............. Passed 0.50 sec +test 91 + Start 91: test_regressions_240 + +91: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "240" +91: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +91: Environment variables: +91: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +91: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +91: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yvf_xfa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yvx_gmr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4yw6_g0p.sdf @@ -23642,6 +23856,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4z3k_4kl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4z3v_4l6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4z55_4lo.sdf + 86/229 Test #91: test_regressions_240 ............. Passed 0.61 sec +test 92 + Start 92: test_regressions_241 + +92: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "241" +92: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +92: Environment variables: +92: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +92: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +92: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4z6h_4l2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4z6i_4l3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4z7h_4l5.sdf @@ -23683,6 +23907,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zhc_tc2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zhc_th.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zhd_4oz.sdf + 87/229 Test #92: test_regressions_241 ............. Passed 0.48 sec +test 93 + Start 93: test_regressions_242 + +93: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "242" +93: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +93: Environment variables: +93: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +93: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +93: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zhd_4pu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zhf_4ol.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zhf_zcm.sdf @@ -23718,10 +23952,90 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zof_59l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zoj_61l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zok_62l.sdf +93: ============================== +93: *** Open Babel Warning in parseAtomRecord +93: WARNING: Problems reading a PDBQT file +93: Problems reading a HETATM or ATOM record. +93: According to the PDBQT specification, +93: columns 72-76 should contain charge of the atom +93: but OpenBabel found ' ' (atom 1). +93: ============================== +93: *** Open Babel Warning in parseAtomRecord +93: WARNING: Problems reading a PDBQT file +93: Problems reading a HETATM or ATOM record. +93: According to the PDBQT specification, +93: columns 72-76 should contain charge of the atom +93: but OpenBabel found ' ' (atom 2). +93: ============================== +93: *** Open Babel Warning in parseAtomRecord +93: WARNING: Problems reading a PDBQT file +93: Problems reading a HETATM or ATOM record. +93: According to the PDBQT specification, +93: columns 72-76 should contain charge of the atom +93: but OpenBabel found ' ' (atom 3). +93: ============================== +93: *** Open Babel Warning in parseAtomRecord +93: WARNING: Problems reading a PDBQT file +93: Problems reading a HETATM or ATOM record. +93: According to the PDBQT specification, +93: columns 72-76 should contain charge of the atom +93: but OpenBabel found ' ' (atom 4). +93: ============================== +93: *** Open Babel Warning in parseAtomRecord +93: WARNING: Problems reading a PDBQT file +93: Problems reading a HETATM or ATOM record. +93: According to the PDBQT specification, +93: columns 72-76 should contain charge of the atom +93: but OpenBabel found ' ' (atom 5). +93: ============================== +93: *** Open Babel Warning in parseAtomRecord +93: WARNING: Problems reading a PDBQT file +93: Problems reading a HETATM or ATOM record. +93: According to the PDBQT specification, +93: columns 72-76 should contain charge of the atom +93: but OpenBabel found ' ' (atom 6). +93: ============================== +93: *** Open Babel Warning in parseAtomRecord +93: WARNING: Problems reading a PDBQT file +93: Problems reading a HETATM or ATOM record. +93: According to the PDBQT specification, +93: columns 72-76 should contain charge of the atom +93: but OpenBabel found ' ' (atom 7). +93: ============================== +93: *** Open Babel Warning in parseAtomRecord +93: WARNING: Problems reading a PDBQT file +93: Problems reading a HETATM or ATOM record. +93: According to the PDBQT specification, +93: columns 72-76 should contain charge of the atom +93: but OpenBabel found ' ' (atom 8). +93: ============================== +93: *** Open Babel Warning in parseAtomRecord +93: WARNING: Problems reading a PDBQT file +93: Problems reading a HETATM or ATOM record. +93: According to the PDBQT specification, +93: columns 72-76 should contain charge of the atom +93: but OpenBabel found ' ' (atom 9). +93: ============================== +93: *** Open Babel Warning in parseAtomRecord +93: WARNING: Problems reading a PDBQT file +93: Problems reading a HETATM or ATOM record. +93: According to the PDBQT specification, +93: columns 72-76 should contain charge of the atom +93: but OpenBabel found ' ' (atom 10). 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zom_4q3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zon_4q1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zop_4q2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zp5_4qg.sdf + 88/229 Test #93: test_regressions_242 ............. Passed 0.49 sec +test 94 + Start 94: test_regressions_1794 + +94: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1794" +94: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +94: Environment variables: +94: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +94: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +94: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zpg_4qf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zql_4qh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zqn_4qo.sdf @@ -23764,6 +24078,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zw1_4v1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zw3_4s9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zw5_4sa.sdf + 89/229 Test #94: test_regressions_1794 ............ Passed 0.49 sec +test 95 + Start 95: test_regressions_2111 + +95: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "2111" +95: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +95: Environment variables: +95: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +95: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +95: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zw6_4sy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zw7_4sz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zw8_4t2.sdf @@ -23855,6 +24179,9 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5aba_ul7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5abe_xqo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5abf_xrj.sdf +95: ============================== +95: *** Open Babel Warning in InChI code +95: #1 :Omitted undefined stereo 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5abg_v0n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5abh_ywn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5abw_wqq.sdf @@ -23862,6 +24189,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5acc_ke9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ack_svq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ad2_etu.sdf + 90/229 Test #95: test_regressions_2111 ............ Passed 0.89 sec +test 96 + Start 96: test_rotor_1 + +96: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "1" +96: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +96: Environment variables: +96: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +96: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +96: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ad4_6m8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ad6_7m3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5adj_m94.sdf @@ -23876,6 +24213,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ae2_fyc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ae3_awb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ae8_vvx.sdf + 91/229 Test #96: test_rotor_1 ..................... Passed 0.10 sec +test 97 + Start 97: test_rotor_2 + +97: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "2" +97: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +97: Environment variables: +97: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +97: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +97: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ae9_oko.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5aee_nsq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5aeh_8ir.sdf @@ -23946,7 +24293,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5alz_xq9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5am0_lws.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5am1_i5t.sdf -17: /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5am4_mvj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5am5_6nz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5am9_p6g.sdf @@ -23987,6 +24333,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ar7_sr8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ar8_xyw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5arf_i9h.sdf + 92/229 Test #97: test_rotor_2 ..................... Passed 0.73 sec +test 98 + Start 98: test_rotor_3 + +98: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "3" +98: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +98: Environment variables: +98: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +98: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +98: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5arg_h41.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5auu_lu2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5auy_mri.sdf @@ -24040,6 +24396,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bo9_csf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5boc_tsj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bod_ttj.sdf + 93/229 Test #98: test_rotor_3 ..................... Passed 0.55 sec +test 99 + Start 99: test_rotor_4 + +99: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "4" +99: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +99: Environment variables: +99: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +99: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +99: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5boj_4tx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5boo_d65.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5bot_4um.sdf @@ -24112,6 +24478,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c1r_51n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c1w_4xs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c24_4xo.sdf + 94/229 Test #99: test_rotor_4 ..................... Passed 0.60 sec +test 100 + Start 100: test_shuffle_1 + +100: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "1" +100: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +100: Environment variables: +100: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +100: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +100: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c25_639.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c26_50h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c27_50j.sdf @@ -24119,6 +24495,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c29_4xy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c2a_4y2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c2h_4px.sdf +100: True Shuffling: COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c37_4xn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c3a_urm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5c3h_4xe.sdf @@ -24153,258 +24530,679 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ca0_lxl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ca1_nzo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cah_4za.sdf +100: ref = COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cak_4z9.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cal_4z8.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5can_4zb.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cao_4zg.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cap_4zh.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5caq_4zj.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cav_4zq.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cb4_tiv.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cbb_4zf.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C/c1ccc(cc1)C#N)C(=O)N/N=C\c1ccc(cc1)C#N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cbi_4zc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cbj_4zd.sdf +100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cbr_4zk.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cbs_e42.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cbt_4zl.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cbu_4zm.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cbv_4zp.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cbw_4zo.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cc2_cka.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cc3_4zu.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cc5_ico.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cc6_4zv.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cc9_ddf.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ccl_4zw.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ccm_4zx.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ccn_4zz.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ccq_502.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ccr_4zt.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ccs_c4y.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ccz_50c.sdf +100: ==================== end doRoundtrip ========================= +100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C\c1ccc(cc1)C#N)C(=O)N/N=C/c1ccc(cc1)C#N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cdm_54q.sdf +100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cdo_50m.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cdo_53l.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cdo_53m.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ce1_50k.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ce3_adp.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ceh_50p.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cei_50r.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ceo_50d.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cep_50e.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ceq_50f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cew_6mw.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cf4_50y.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cf5_50w.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: CC(=O)O.N=C\1/C=C/C(=C(/c2ccc(N)cc2)\c2ccc(N)c(C)c2)/C=C1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cf6_50o.sdf +100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.CC(=O)O +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cf8_50v.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cfb_sy9.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cfw_53w.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cg4_6uv.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cga_kp6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cgb_51c.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cgc_51d.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cgd_51e.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cge_51f.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cgj_51m.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cgq_f9f.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5chk_55r.sdf +100: ==================== end doRoundtrip ========================= +100: True Shuffling: CCNc1ccc(cc1)/C(=C/1\C=C/C(=N)/C=C1)/c1ccc(N(CC)CC)c(C)c1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ci7_51w.sdf +100: ref = CCNc1ccc(cc1)/C(=C/1\C=CC(=N)C=C1)/c1ccc(c(c1)C)N(CC)CC +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ci9_549.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cic_51r.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ciy_3dr.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cj6_51y.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cjf_520.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cjm_4wl.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cjn_52f.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cks_52l.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cl0_u5p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5clp_42j.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cna_mma.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cnk_ggl.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cnm_52q.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5coi_55k.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cok_52u.sdf +100: ==================== end doRoundtrip ========================= +100: True Shuffling: C[C@H]1CCCCN1/C=C/1\C(=O)O[C@@](C)(CC)OC1=O +100: ref = CC[C@]1(C)OC(=O)/C(=C\N2CCCC[C@@H]2C)/C(=O)O1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5con_52w.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5coo_52z.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cop_53f.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5coq_tcu.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: N=C\1/C=C/C(=C(\c2ccc(N)cc2)/c2ccc(N)c(C)c2)/C=C1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5coy_swe.sdf +100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cp5_eb0.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cp9_6o5.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cpe_eb2.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cpf_53k.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cph_evo.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cpp_ado.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cpr_539.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cq3_53b.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: N=C\1/C=C/C(=N\Cc2ccc(N)cc2)/C=C1 +100: ref = N=C1C=C/C(=N/Cc2ccc(cc2)N)/C=C1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cq4_53c.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cq7_53g.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cq8_ac6.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cqj_53q.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cqt_eb3.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cqu_jrj.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cr7_5wo.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])[C@H]9C7=C6C5=C89)[C@H]5C3=C2C1=C45.F[B-](F)(F)F 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5crz_eb7.sdf +100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cs6_k82.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cs8_eb8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5csh_54e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cso_ctn.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5csv_gab.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5csx_54j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ct0_54p.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ct3_54o.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ct7_55j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ctb_57j.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ctc_57k.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cte_57l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ctl_eb9.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cto_ntd.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ctu_54x.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ctw_55d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ctx_55g.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cty_55h.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cu0_54r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cu2_54g.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cu4_54s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cu8_54t.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cua_54u.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cub_54v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cuc_54w.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cue_54y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cug_tyz.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cur_bm0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cvf_54z.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cvj_n7i.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cvu_55b.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cx9_551.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cxa_55l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cxh_55m.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cxr_byz.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cxy_55t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cxz_55u.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cy3_55y.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5cy9_e0a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5czk_57z.sdf +100: ==================== end doRoundtrip ========================= +100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9=C6C7=C5[C@@H]89)C5=C3C2=C1[C@H]45.F[B-](F)(F)F 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d0c_e0b.sdf +100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d10_563.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d12_g97.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d1s_56q.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d1t_56r.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d1u_56p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d21_56n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d24_l26.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d25_56m.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d26_l28.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d29_5q1.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d2b_56o.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d2t_6vp.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d3h_57g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d3j_l33.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d3l_57f.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d3n_l40.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d3p_57e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d3r_57c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d3s_579.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d3t_56y.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d41_57n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d45_57p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d47_l19.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d48_l96.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d4a_57q.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d5a_bu1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d5q_57o.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d69_57t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d6p_57u.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d6q_57v.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d6r_en0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d7a_58c.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d7c_57w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d7d_57x.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d7q_4i5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d7r_57y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d7x_xz8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d85_p1t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d9f_58g.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d9k_584.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d9l_583.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5d9w_asc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5da3_58v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dab_58w.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5daq_58d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dav_58j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5daw_58k.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dax_58l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5db0_58p.sdf +100: ==================== end doRoundtrip ========================= +100: True Shuffling: c1[14cH]cccc1 +100: ref = [14cH]1ccccc1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5db1_58o.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5db2_58r.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: [14cH]1[14cH]cccc1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5db3_58q.sdf +100: ref = [14cH]1[14cH]cccc1 +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dbi_xog.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dbm_58n.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dch_1yo.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dcu_teg.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: [14cH]1[14cH]ccc[14cH]1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dcz_59b.sdf +100: ref = [14cH]1[14cH]ccc[14cH]1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dd9_59k.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dda_59m.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ddb_59q.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ddc_59v.sdf +100: ==================== end doRoundtrip ========================= +100: True Shuffling: [14cH]1[14cH]cc[14cH][14cH]1 +100: ref = [14cH]1[14cH][14cH]cc[14cH]1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ddd_59x.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dde_5a0.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ddf_5a1.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: [14cH]1[14cH]c[14cH][14cH][14cH]1 +100: ref = [14cH]1[14cH][14cH]c[14cH][14cH]1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ddl_5au.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5de1_59d.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5del_d59.sdf +100: ==================== end doRoundtrip ========================= +100: True Shuffling: [14cH]1[14cH][14cH][14cH][14cH][14cH]1 +100: ref = [14cH]1[14cH][14cH][14cH][14cH][14cH]1 +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dew_59n.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dey_59t.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5df1_58x.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: stereo/error2.smi 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5df9_59j.sdf +100: ref = N#CC1[C@H]([C@@H]1C#N)C#N.N#CC1[C@H]([C@@H]1C#N)C#N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dfd_59e.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dfp_59u.sdf +100: ref = O=C(c1ccncn1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dg5_5b4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dg8_dz4.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dgh_5a3.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dgi_5a2.sdf +100: ref = Clc1cc(nc(n1)Cl)O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dgj_v64.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dgm_59z.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dgn_59y.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dgs_5a7.sdf +100: ref = OC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]([C@H]1c1ccccc1)C(=O)O 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dgu_5b7.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dgw_5b5.sdf +100: ==================== end doRoundtrip ========================= +100: ref = OC(=O)[C@]12[C@@H]3CC[C@H]([C@]2(C(=O)O)[C@@H]2O[C@H]1CC2)O3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dh3_5bs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dh4_5av.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dh5_5ay.sdf +100: ==================== end doRoundtrip ========================= +100: ref = Nc1nc(S)nc(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dhg_dgv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dhh_dgw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dhj_5e5.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dhp_5aq.sdf +100: ref = O1[C@@H]2[C@@H]1[C@@H]1O[C@H]1[C@H]1[C@H]([C@@H]3[C@H]2O3)O1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dhq_5ak.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dhr_5aj.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dhs_5ag.sdf +100: ref = C1=C[C@H]2[C@@H]1[C@]1(N=N[C@]2(Cc2ccccc2)[C@@H]2[C@H]1C=C2)Cc1ccccc1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dht_5a9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dhu_5a8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dhw_5bq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5di1_5df.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dia_5e6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5diq_5b9.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dit_5b8.sdf +100: ref = c1ccc2c(c1)O[Cu@]13[N+](=C2)CCC[O+]1[Cu@]12[O+]3CCC[N+]2=Cc2c(O1)cccc2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5diu_5bg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5div_5bh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dj5_gr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5djp_5bj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5djr_5bk.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5djv_5bl.sdf +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dk4_5bx.sdf +100: ref = CN1C[C@@H]2CN(C[C@H](C1)[C@@]2(O)c1ccccc1)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dk9_5cc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dkb_5c9.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dkc_5bw.sdf +100: ref = C1CCC2N(C1)[C@@H]1CCCCN1[C@@H]1N2CCCC1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dke_5c8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dkg_5c7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dkh_5c0.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dkq_5d0.sdf +100: ref = CN1[C@@H]2CC(=O)C[C@H]1[C@H]1C[C@@H]2C1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dkr_5cz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dks_5c6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dl1_5c2.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dl4_5c4.sdf +100: ==================== end doRoundtrip ========================= +100: ref = CCCCCCCCCCCCCCCCCCSC[C@]12[C@H](COS(=O)(=O)O)[C@@H](COS(=O)(=O)O)[C@H](c3c1cccc3)c1c2cccc1.[NaH] 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dlt_5jk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dlw_5d5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dlw_nkp.sdf @@ -24412,9 +25210,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dlz_5d1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dmc_5dh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dmf_5dg.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dnl_5dl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dnx_5ld.sdf +100: ==================== end doRoundtrip ========================= +100: ============================== +100: *** Open Babel Warning in ParseSmiles +100: Failed to kekulize aromatic SMILES +100: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dog_5dt.sdf +100: ref = O=C(c1cc(ccc1O)S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)O.CN1[CH]C=CC=C1.[NaH].Cl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5doh_5du.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dp0_5es.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dpe_5h8.sdf @@ -24422,15 +25227,99 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dpx_l3b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dq1_5hl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dq2_5ho.sdf +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dq4_5hq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dq5_5hs.sdf +100: ==================== end doRoundtrip ========================= +100: True Shuffling: F[Po@SP1](Cl)(Br)I +100: ref = F[Po@SP1](I)(Br)Cl +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dqe_5e4.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dqf_cze.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: F[Po@SP2](Br)(Cl)I +100: ref = F[Po@SP1](I)(Br)Cl +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dqi_dcp.sdf +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: True Shuffling: F[Po@SP3](Cl)(I)Br +100: ref = F[Po@SP1](I)(Br)Cl +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dqq_66r.sdf +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= +100: ==================== start doRoundtrip ========================= +100: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dr0_5gc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dr1_5gj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dr3_5gl.sdf + 95/229 Test #100: test_shuffle_1 ................... Passed 3.64 sec +test 101 + Start 101: test_shuffle_2 + +101: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "2" +101: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +101: Environment variables: +101: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +101: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +101: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dr4_5gq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dr7_5hj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dr8_5g1.sdf @@ -24439,6 +25328,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dri_5eq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5drp_5ep.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5drq_5em.sdf +101: True Shuffling: Br.CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1SC(=O)CCCCn1ccccc1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5drr_5en.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5drt_5eg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dry_5ek.sdf @@ -24477,358 +25367,1155 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dxu_5h5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dy4_5gn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dy5_5gr.sdf +101: ============================== +101: *** Open Babel Warning in ParseSmiles +101: Failed to kekulize aromatic SMILES +101: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dy7_5gt.sdf +101: ref = O=C(Sc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C)CCCCN1[CH]C=CC=C1.Br 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dya_5gv.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dyb_5k2.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dyc_5gu.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dyt_5hb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dyu_mz0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dyw_5hf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dyy_5hh.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dz2_212.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dzh_5kg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5dzi_5kf.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e0f_5j7.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e0i_5j6.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e0w_5ke.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SC(=O)CCCCn2ccccc2)c1 +101: ============================== +101: *** Open Babel Warning in ParseSmiles +101: Failed to kekulize aromatic SMILES +101: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e0x_5kd.sdf +101: ref = CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(c1)NC(=O)c1ccccc1SC(=O)CCCCN1[CH]C=CC=C1.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e13_5j9.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e14_5kb.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e15_5ka.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e19_5k7.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e1c_5k8.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e1e_5jg.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.COc1ccc(cc1)Cn1cccc(O)c1 +101: ============================== +101: *** Open Babel Warning in ParseSmiles +101: Failed to kekulize aromatic SMILES +101: +101: ref = COc1ccc(cc1)CN1[CH]C=CC(=C1)O.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e1g_t8g.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e1s_5ja.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@H](N(C)CC1)[C@@]12CC1 +101: ref = COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C32CC3)N(CC1)C.Br 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e23_l32.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e29_5jn.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e29_rq3.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e2m_v14.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e2o_5jm.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e3d_5jl.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e3g_5jq.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e41_aul.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e4a_5jw.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e4o_l57.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e4t_mbt.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e6m_gap.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e73_uo1.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e74_5kh.sdf +101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e78_5kk.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e7d_5kl.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e7n_5kr.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e7v_m7e.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e80_5kp.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e88_5kt.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e8a_5ks.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e8z_5l4.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e97_npo.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e9c_5kv.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e9c_uap.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e9i_f60.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e9k_5kx.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e9l_6ai.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e9m_bae.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e9q_5ky.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e9v_5l0.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5e9x_5la.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ea3_5nk.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ea4_5nm.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ea5_tm3.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ea6_5np.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ea7_5no.sdf +101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eab_tbx.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eac_tbq.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ead_5l9.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eae_5l8.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eaf_fqc.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eag_5lu.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eah_5lz.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eai_e6a.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eak_24r.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eal_5ml.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eam_5mn.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eap_5mo.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ear_5mq.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eau_fff.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ebt_5n8.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ebv_5lr.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ebv_coa.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Br.NCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 +101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ec4_5lq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ec8_5lp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ec9_5lo.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ece_5n2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eci_jaa.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ecv_5m2.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5edc_5m7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ede_5m6.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5edg_5mg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5edh_5mf.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5edi_5m9.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5edq_5n3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5edr_5n4.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eds_5mt.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5edt_5mk.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: CC(=O)O.Oc1nc(N)c2nc3c(nc2n1)c1cccc2cccc3c12.OS(=O)(=O)O +101: ref = OS(=O)(=O)O.Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ee7_5mv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eeg_s8m.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eeh_p9p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eg7_mgt.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ega_gk0.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5egm_5ny.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5egr_5nt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5egs_5nr.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5egu_5nq.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eh0_5nw.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eh9_hed.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ehg_5o0.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ehj_5k5.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ehl_0sq.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eho_5o1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ehp_5oa.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 +101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ehq_5o2.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ehr_5od.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ehy_5o4.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ehz_5nz.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ei2_5o7.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ei4_5nv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ei6_5oq.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ei8_5oe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eic_5j5.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: C12([C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3)OC(=O)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eie_tz2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eih_pz5.sdf +101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ejm_td5.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ek2_5pj.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ek3_5pk.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ek4_5pf.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ek9_5p4.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ekn_n58.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eko_n17.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ekx_2cq.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5elx_m2a.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ely_5pu.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5elz_3v9.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5em3_5q0.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5em5_5q2.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5em6_5q3.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5em8_5q4.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5emj_5qj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5emk_5qh.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eml_5qk.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: [Fe]12345678(C9(C1=C4C3=C29)C=O)C1=C6C7=C5C81 +101: ref = O=CC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5emm_5ql.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5en3_7lu.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5en4_5q6.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5enb_5q5.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5enc_5qd.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ene_5q8.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5enf_5q7.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eng_5qn.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5enh_5qb.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eni_5qa.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5enj_5q9.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: [Fe+2]12345678([C-]9(C1=C7C6=C29)CCCCNCCCCN)C1=C4C5=C3[C-]81.Br +101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5enk_5qv.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5enm_5qu.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5enn_5qs.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eno_5qg.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5enp_5qf.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5enq_5qe.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5enr_mbx.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: O[C@H]1CC[C@@H](O)CC1 +101: ref = O[C@@H]1CC[C@@H](CC1)O 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ens_rhq.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eob_5qq.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eol_5qo.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ep7_5qr.sdf +101: ref = c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5epb_5qw.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5epr_5qy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eps_5qx.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eq1_bea.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eqe_5r8.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eqg_5re.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eqh_5rf.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eqi_5rh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eqp_5r9.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eqy_5ra.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5er4_5rl.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5erm_210.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5es1_5rc.sdf +101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5esh_1yn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eso_isc.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ess_tog.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5esu_toi.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5et4_c3p.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5etb_5ro.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5etd_5rn.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eth_5rt.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5etj_im5.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5etk_5ru.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5etl_5rv.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5etm_5rw.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5etn_5rx.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eto_5ry.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5etp_5rz.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5etw_xnl.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ety_k56.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eu1_5sw.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eu9_5tx.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eub_5s7.sdf +101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5euq_5s8.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ev8_3r9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ev9_5sb.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eva_5s9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5evd_vc2.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5evk_3c7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ew3_5t2.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ew8_5sf.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ew9_5vc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ewa_9bz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ewc_5sj.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ewd_5sh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ewf_ctp.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ewh_5sg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ewl_5sl.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ewm_5sm.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ewv_5sn.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eww_5sk.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5exa_5so.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5exl_5ss.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5exm_5st.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5exn_5su.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5exo_5sy.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eyc_5sz.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eyd_5t1.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C +101: ref = C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eym_5u5.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5eyr_5t0.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ezg_5t4.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ezh_841.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ezv_c2z.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ezx_5t5.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ezz_5t6.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: CC(=CCN[C@]12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1)C +101: ref = CC(=CCN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f00_5t8.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f01_5t7.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f03_5ta.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f04_5tb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f08_5tg.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f09_bc8.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f0c_5te.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f0f_5td.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f0h_5tc.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f1h_5u6.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f1j_5to.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f1l_5u2.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f1r_42o.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: Brc1ccc(nc1)NC(=S)N[C@]12C[C@@H]3C[C@H](C[C@@H](C3)C2)C1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f1z_5u3.sdf +101: ref = S=C(N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ccc(cn1)Br +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f20_5u4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f25_5tu.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f27_5tt.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f2f_5u7.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f2l_m2p.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f2p_5ty.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f2s_5tz.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f2w_5up.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f32_5v7.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f36_5ue.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f37_n5j.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f38_5ug.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f38_coz.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f39_5ub.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f3a_5u9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f3c_5u8.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f3d_5uk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f3e_5uo.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f3f_5us.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f3g_5ul.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f3t_5uh.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: c1ccc2c(c1)[C@H]1[C@@H]3O[C@@H]3[C@@H]2c2ccccc12 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f3z_5v5.sdf +101: ref = O1[C@@H]2[C@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f41_5v6.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f4n_5uy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f5a_5v0.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f5c_5v3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f5i_5v1.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f5z_5vy.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f6d_5vj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f6r_5vo.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f6u_5vk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f6w_5vl.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f6y_5vm.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f79_4v7.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f8p_fij.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f8x_mrz.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f91_5wj.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f94_3uo.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f95_3up.sdf -61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f9e_5vs.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: C(C/N=C\c1ccccc1)/N=C/c1ccccc1 +61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5f9e_5vs.sdf +101: ref = N(=C\c1ccccc1)\CC/N=C/c1ccccc1 +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fah_5vt.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5faj_dcs.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fbe_5w5.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fbi_5wd.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fbk_tcr.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fbl_5w9.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: O=C(CCCC(=O)N/N=C(/C)\c1ccccc1)N/N=C(\C)/c1ccccc1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fbn_5wf.sdf +101: ref = O=C(N/N=C(\c1ccccc1)/C)CCCC(=O)N/N=C(/c1ccccc1)\C +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fbo_5wh.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fbr_5w7.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fbv_5w3.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fbw_5w8.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fbx_5w4.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fc4_5wk.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fc4_5wl.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fc6_ap2.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fck_5wc.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C +101: ref = C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fcw_5ya.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fd2_5xj.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fdl_5dv.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fdo_5x2.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fdp_5wr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fdq_60a.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fdr_5x3.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: OC[C@H](O)COP1(=O)O[Pt@]2(N[C@H]3CCCC[C@@H]3N2)O1 +101: ref = OC[C@@H](COP1(=O)O[Pt@]2(O1)N[C@@H]1[C@@H](N2)CCCC1)O 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fdx_5x1.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fdz_5x0.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fe1_12q.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fe2_5wv.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fe3_5wx.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fe4_5wy.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fe5_2qc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fe6_5wz.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fe7_5wu.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fe8_5wt.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fe9_5ws.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fem_60g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fep_41k.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fez_9se.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: n1ccc(cc1)C12C[C@H]3C[C@H](C[C@H](C3)C2)C1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ff2_5xb.sdf +101: ref = C1[C@@H]2C[C@@H]3C[C@H]1CC(C2)(C3)c1ccncc1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ff3_prs.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ff4_5zz.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ffy_5xd.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fg5_5xf.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fg6_5xe.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fgk_5xg.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fh6_5xm.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fh7_5xl.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fh8_5xk.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fhm_5xp.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fhn_5xo.sdf +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fho_5xn.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fhr_dnc.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fi2_5xx.sdf +101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fi4_5xv.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fi6_5xy.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fi7_5xz.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: CC(=O)O.Oc1nc2nc3c(nc2c(N)n1)c1cccc2cccc3c12 +101: ref = Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fi8_5y5.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fi9_nt8.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fic_6e0.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fiu_y3j.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fiv_3tl.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fj2_xeb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fjk_em6.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fjv_epj.sdf +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= +101: True Shuffling: stereo/incorrect_canon1.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fkj_g0w.sdf +101: ref = CC1CCC2(CC1)CCCCC2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fky_2j4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fl0_71i.sdf +101: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fl1_dv1.sdf +101: ==================== end doRoundtrip ========================= +101: True Shuffling: stereo/incorrect_canon2.mol +101: ref = C1CCC2C(C1)CC1(C2)CCC1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fl4_9fk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fl5_82e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fl6_y0r.sdf +101: ==================== start doRoundtrip ========================= +101: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fnq_s0w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fnr_xms.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fns_xyy.sdf + 96/229 Test #101: test_shuffle_2 ................... Passed 4.48 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fnt_0pl.sdf +test 102 + Start 102: test_shuffle_3 + +102: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "3" +102: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +102: Environment variables: +102: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +102: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +102: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fnu_l6i.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5foi_my8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5foq_gc8.sdf @@ -24838,6 +26525,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fp8_auy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fp9_4sv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fpb_ha6.sdf +102: True Shuffling: O[C@H]1CC[C@@H](O)CC1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fpf_5zi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fpg_q28.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5fpl_qay.sdf @@ -24932,122 +26620,423 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g4m_o82.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g4n_o83.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g4o_o80.sdf +102: ref = O[C@@H]1CC[C@@H](CC1)O +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g4q_2hq.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g4r_lf1.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g4s_8vi.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g55_3qh.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g5j_mf8.sdf +102: ==================== end doRoundtrip ========================= +102: True Shuffling: O[C@H]1C[C@@H](O)C[C@H](O)C1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g5w_r8c.sdf +102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g65_2aq.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g66_m5k.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g69_m7k.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g6d_jht.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g6h_m85.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g6o_8vj.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g6q_tue.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5g6s_rau.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ggk_mbe.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: O[C@H]1C[C@@H](O)C[C@@H](O)C1 +102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ggl_6zc.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ggz_6tn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gh0_mzy.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ghq_6u4.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ghv_x5g.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ghz_ced.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gi8_7dp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gi9_7an.sdf +102: ==================== end doRoundtrip ========================= +102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C +102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gic_dlc.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gid_vdp.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclobutane_D1.smi +102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gjd_6v3.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/razinger_fig7_5_spec.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gjf_6v4.sdf +102: ref = O[C@H](CC(C[C@H](F)O)C[C@H](F)O)F 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gjg_6v5.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclohexanediol_D1.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gmd_dp6.sdf +102: ref = O[C@@H]1CC[C@@H](CC1)O 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gmn_949.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gmu_7lh.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclohexanediol_D2.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gmz_6xu.sdf +102: ref = O[C@@H]1CC[C@H](CC1)O 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gn7_6xz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gn9_6y0.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclohexanetriol_D1.mol +102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gon_6zr.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclohexanetriol_D2.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5grn_748.sdf +102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gsw_5gi.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclobutane_D1.mol +102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gt4_2kb.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclobutane_D2.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gue_ggs.sdf +102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclobutane_D3.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gwi_n2r.sdf +102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gwj_n2s.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/cyclobutane_D4.mol +102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gym_wy5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5gz2_7bv.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C +102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h08_7wl.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h09_ooo.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h0b_ooq.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h0e_oos.sdf +102: ==================== end doRoundtrip ========================= +102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@H]1C)C)C)C +102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h0g_oou.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h0h_oov.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h13_lqa.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@@H]1C)C)C)C +102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h14_lqb.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h17_lqe.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h19_lqf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h1t_7ff.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h1u_6kt.sdf +102: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h1v_7fu.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h22_7ft.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h24_lqg.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h25_lqh.sdf +102: ==================== end doRoundtrip ========================= +102: True Shuffling: [C@@H]1([C@@H]([C@@H]([C@H]1C)C)C)C +102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h2z_7gf.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h3q_7hf.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h4i_7hq.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h4j_fkm.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h73_7l7.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h7o_7q7.sdf +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_cis.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h85_5xs.sdf +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h8b_5y2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h8e_5y3.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_epi.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h8g_5y4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h8m_lmr.sdf +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@H]1C)C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h8x_5xt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h9p_td2.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_allo.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5h9r_tgz.sdf +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@H]([C@H]1C)C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ha1_rne.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ha7_wy1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hbe_5y6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hbh_5y7.sdf +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hbj_5y8.sdf +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_myo.mol +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hbm_nvp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hco_601.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hct_61p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hcv_60r.sdf +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hcx_60b.sdf +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_muco.mol +102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@@H]([C@H]1C)C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hcy_60d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hcz_60e.sdf +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hd0_60y.sdf +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_neo.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hdb_5yb.sdf +102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@H]([C@H]1C)C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hdu_60w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hdv_60v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hdx_60u.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_scyllo.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5he1_zs2.sdf +102: ref = C[C@@H]1[C@@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5he2_f0s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5he3_ff1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5he4_60t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5he5_60s.sdf +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5he7_60x.sdf +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_chiroD.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hes_032.sdf +102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@H]([C@@H]([C@H]1C)C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hex_604.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hf2_u75.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hfu_603.sdf +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hg1_62c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hh5_60m.sdf +102: ==================== end doRoundtrip ========================= +102: True Shuffling: stereo/inositol_chiroL.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hh6_60n.sdf +102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@H]([C@H]1C)C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hhw_60o.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: True Shuffling: O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hi3_63o.sdf +102: ref = O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hi4_63p.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hi5_63q.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hi7_62x.sdf +102: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hib_63m.sdf +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hic_63n.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hid_b1e.sdf +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hin_1kl.sdf +102: ==================== start doRoundtrip ========================= +102: ==================== end doRoundtrip ========================= +102: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hio_61m.sdf +102: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hip_61o.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hiq_60q.sdf + 97/229 Test #102: test_shuffle_3 ................... Passed 2.24 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5his_60p.sdf +test 103 + Start 103: test_shuffle_4 + +103: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "4" +103: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +103: Environment variables: +103: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +103: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +103: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hjo_xd3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hjr_5gf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hjs_668.sdf @@ -25058,6 +27047,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hko_62w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hl1_63j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hlm_b9f.sdf +103: True Shuffling: stereo/razinger_fig7_19_spec1.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hlp_65a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hls_62g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5hlw_62e.sdf @@ -25123,42 +27113,112 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i0l_h27.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i13_4p9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i1q_67c.sdf +103: ref = C[C@@H]1[C@@H](C)CCC[C@H]1C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i2e_67d.sdf +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_19_spec2.mol +103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_19_spec3.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i2f_bs5.sdf +103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_19_spec4.mol +103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i2r_67a.sdf +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_19_spec5.mol +103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i2z_v24.sdf +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_20_spec1.mol +103: ref = C[C@H]1[C@H](C)CC[C@@H]([C@@H]1C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i3m_67f.sdf +103: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i3o_idv.sdf +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_26_spec1.mol +103: ref = C[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i3p_68t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i3r_idk.sdf +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_59_spec1.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i3t_bu2.sdf +103: ref = C[C@@H]1C[C@]2(C[C@H]1C)C[C@H]([C@H](C2)C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i3v_68m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i40_67n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i43_67m.sdf +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_30.mol +103: ref = C/C=C/C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i46_67o.sdf +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_34.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i4o_v28.sdf +103: ref = C/C=C/C(/C=C/C)C +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_35.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i4u_67t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i4v_67s.sdf +103: ref = C/C=C/C=C/C +103: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i5x_68c.sdf +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_36.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i5z_68u.sdf +103: ref = CC(/C=C/C(O)C)O +103: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i6d_au6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i6u_68r.sdf +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_37.mol +103: ref = CCC(C(/C=C/C(C(CC)CC)C)C)CC 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i7a_68q.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i7h_68v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i7o_s16.sdf +103: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i7r_68w.sdf +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_38.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i7u_6aj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i7x_67b.sdf +103: ref = CC(/C(=C(\C(F)C)/C(F)C)/C(F)C)F 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i83_68y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i86_69a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i88_69g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i89_69b.sdf +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= +103: True Shuffling: stereo/razinger_fig7_39.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i8a_69c.sdf +103: ref = CC(C(=C=C(C(F)C)C(F)C)C(F)C)F +103: ==================== start doRoundtrip ========================= +103: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i8b_69f.sdf + 98/229 Test #103: test_shuffle_4 ................... Passed 1.26 sec +test 104 + Start 104: test_shuffle_5 + +104: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "5" +104: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +104: Environment variables: +104: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +104: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +104: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i8g_69e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i8p_vq7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i94_69v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i96_69q.sdf +104: True Shuffling: stereo/canon1.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5i9i_5hv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ia0_a5b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ia1_zzl.sdf @@ -25210,77 +27270,138 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ijr_hrg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ik6_cre.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ik6_dpo.sdf +104: ref = C[C@H](C[C@H](O)C)C[C@@H](O)C canon1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ik9_fjp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ika_dpo.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ikb_kai.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon2.mol +104: ref = C[C@@H](C[C@@H](O)C)C[C@@H](O)C canon2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ikh_6bw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iki_a9h.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon3.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ikq_jms.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ikt_tlf.sdf +104: ref = C[C@@H]1CC[C@H](CC1)C canon3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ikw_6bu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5il8_6bx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ili_3fx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ilj_btb.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ilw_uri.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon4.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ily_dpo.sdf +104: ref = C[C@@H]1CC[C@@H](CC1)C canon4 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ime_6bz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5imp_jf1.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5imx_cz4.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon5.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5in9_6c0.sdf +104: ref = C[C@@H]1CC[C@]2(CC1)CC[C@@H](CC2)C canon5 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5io7_d12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ioy_6c5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ioz_6c4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ip6_6c9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ipa_6c8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ipc_6ce.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon6.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ipe_6cg.sdf +104: ref = C[C@@H]1C[C@H](O)C[C@@H](C1)O canon6 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ipj_6cd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ipz_6cc.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5irq_6d7.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon7.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5irq_7d6.sdf +104: ref = C[C@@H]1C[C@@H](O)C[C@@H](C1)O canon7 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iru_b9p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5irv_6d8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5irw_d9p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5is4_6ly.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon8.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5is5_6cy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5is6_pg4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5is7_dsh.sdf +104: ref = C[C@]12CCCC[C@]2(C)CCCC1 canon8 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5is8_6d1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5is9_6d3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5isa_6d5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5isb_6cx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5isc_6d0.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5isd_6cz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ise_6d2.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon9.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5isf_6d4.sdf +104: ref = C[C@@H]([C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@@H](CC1)C canon9 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5isg_6d6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ish_765.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5isj_6le.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5isk_6lz.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ism_6dg.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon10.mol +104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon10 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iso_992.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ita_6dc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iu2_6da.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon11.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iu6_7hx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iu7_6dy.sdf +104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C canon11 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iu8_6dz.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iua_6dx.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon12.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iub_6dv.sdf +104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon12 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iug_729.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iuh_34y.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iui_45q.sdf +104: True Shuffling: stereo/canon13.mol +104: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon13 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iuq_6e1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iut_32m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iv0_6e9.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ivc_6e7.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon14.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ive_6e8.sdf +104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1O)O canon14 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ivf_6eb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ivj_6ed.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon15.mol +104: ref = C[C@@H]1[C@H](O)[C@@H]([C@@H]1O)C canon15 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ivq_6eh.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ivr_6eg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ivv_6en.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon16.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ivy_6eo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iw0_6ep.sdf +104: ref = C[C@@H]1C[C@H](C1)C[C@](C[C@@H]1C[C@@H](C1)C)(C[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)C canon16 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iw8_6ec.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iwc_6eq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5iwe_w81.sdf @@ -25296,9 +27417,12 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j0d_6f9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j1a_6f8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j1r_6fg.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j1u_p93.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j1v_6fd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j1w_6fb.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon17.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j1x_ar5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j1y_p87.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j25_47k.sdf @@ -25307,6 +27431,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j3z_6fq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j42_6fv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j47_6jj.sdf +104: ref = C[C@@H]1CC[C@H](CC1)C1CC[C@H](CC1)C[C@H](C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)C canon17 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j4h_1f1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j4k_6fz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j4v_6jh.sdf @@ -25328,43 +27453,63 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j82_6gv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j86_6gw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j89_6gx.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j8l_tgj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j8o_6gz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j8z_fc4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j95_6hh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j9f_83a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j9m_6hd.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon18.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j9n_6h9.sdf +104: ref = CC[C@@](C[C@@H]1C[C@H](C1)C)(C[C@@H]1C[C@@H](C1)C)C canon18 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5j9o_6h8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ja3_u06.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jah_6hq.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jal_6ho.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon19.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jan_6hp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jao_6hx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jap_6hz.sdf +104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jar_6hv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jas_6hw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jat_6hr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jau_6hu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jaz_lc5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jbi_6j8.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jc1_6jb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jcb_nv4.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon19.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jcm_isd.sdf +104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jct_6jq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jcu_gvx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jd7_6jr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jdg_mys.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jeb_6js.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon20.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jf2_sf7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jf3_sf5.sdf +104: ref = C[C@H](C[C@](C[C@H](Cl)C)(C[C@@H](Cl)C)C[C@@H](O)C)O canon20 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jf4_6jt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jf5_7jt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jf7_6ju.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jfo_6ka.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon21.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jfp_6kk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jfr_6kp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jfs_6k0.sdf +104: ref = O[C@H](C[C@](C[C@H](C[C@H](O)C)O)(C[C@@H](C[C@H](O)C)O)C[C@@H](C[C@@H](O)C)O)C[C@@H](O)C canon21 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jfv_6k1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jfw_6k2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jfx_6k4.sdf @@ -25373,55 +27518,124 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jgd_6kd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jgm_810.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jgo_6jx.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jgq_6jy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jha_6k7.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon22.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jhb_6k5.sdf +104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon22 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jhh_ra0.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon23.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jhk_6k8.sdf +104: ref = C[C@@H]1[C@H]([C@@H]1C)C canon23 +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon24.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jhu_6ko.sdf +104: ref = C[C@]12CCCC[C@@]2(C)CC2(C1)CCC2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ji6_6kn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jib_oia.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jic_n7e.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans1.mol +104: ref = C/C=C\C[C@H](C/C=C/C)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jid_8pf.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans2.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jix_6j7.sdf +104: ref = C/C=C/C[C@H](C/C=C/C)C +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans3.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jiz_6fw.sdf +104: ref = C/C=C/1\CC/C(=C\C)/CC1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jjr_68e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jjs_6l2.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans4.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jkg_6lf.sdf +104: ref = C/C=C/1\CC/C(=C/C)/CC1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jlj_6l8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jm5_6lg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jmn_ete.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans5.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jmp_lc7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jmw_l50.sdf +104: ref = C/C=C/1\CC[C@]2(CC1)CC/C(=C\C)/CC2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jmx_dz5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jmy_6ld.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jn9_ezl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jna_tor.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jnc_6lh.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jnl_l54.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jnw_6lj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jo0_l56.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans6.mol +104: ref = C/C=C/1\C/C(=C/O)/C/C(=C\O)/C1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jo1_6lm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jo3_6lk.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans7.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jog_6lt.sdf +104: ref = C/C=C/1\C/C(=C\O)/C/C(=C\O)/C1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5joh_6m3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5joy_6lw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jq7_t0r.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans8.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jr3_4mu.sdf +104: ref = C/C=C/1\CC[C@H](CC1)[C@H]([C@@H]1CC/C(=C\C)/CC1)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jrq_6n9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jrs_6mv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5js3_6mg.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans9.mol +104: ref = C/C=C/1\C(=C\C)\C1=C/C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jsg_6p9.sdf +104: ==================== start doRoundtrip ========================= +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans15.mol +104: ref = C/C=C\C=C\C[C@@](C/C=C\C=C\C)(C/C=C\C=C/C)C/C=C/C=C/C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jsj_6pd.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jsm_6nb.sdf +104: ==================== end doRoundtrip ========================= +104: True Shuffling: stereo/canon_cistrans16.mol 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jsq_6ms.sdf +104: ref = C/C=C(/[C@@H]1CC[C@H](CC1)C)\[C@@H]1CC[C@@H](CC1)C 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jss_6ng.sdf +104: ==================== start doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jsv_6mq.sdf +104: ==================== end doRoundtrip ========================= 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jsw_6mm.sdf + 99/229 Test #104: test_shuffle_5 ................... Passed 2.80 sec +test 105 + Start 105: test_smiles_1 + +105: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "1" +105: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +105: Environment variables: +105: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +105: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +105: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jt0_xdx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jt2_6nc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jt5_6nk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jt6_6n1.sdf +105: testTetrahedralStereo1() 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jt7_6n2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jt9_7af.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5jun_6nu.sdf @@ -25453,12 +27667,53 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5k0g_6pm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5k0i_6pw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5k0j_6p2.sdf +105: smiles: C[C@H](O)N +105: OBTetrahedralStereo(center = 1, viewFrom = 0, refs = H 3 2 , clockwise) +105: +105: Testing generic smiles <-> canonical smiles +105: smiles: C[C@H](O)N 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5k0k_6q1.sdf +105: mol.NumAtoms = 4 +105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) +105: canSmiles: C[C@H](O)N +105: mol.NumAtoms = 4 +105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) +105: . +105: +105: Testing generic smiles <-> canonical smiles +105: smiles: Cl[C@@](CCl)(I)Br 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5k0m_6pu.sdf +105: mol.NumAtoms = 6 +105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 6, refs = 2 4 5 , clockwise) +105: canSmiles: ClC[C@](I)(Br)Cl +105: mol.NumAtoms = 6 +105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 4 6 5 , clockwise) +105: . +105: +105: Testing generic smiles <-> canonical smiles +105: smiles: Cl/C=C/F +105: mol.NumAtoms = 4 +105: Config with symmetry ids: OBCisTransStereo::Config(begin = 3, end = 2, refs = 4 H 1 H , shape = U) +105: canSmiles: F/C=C/Cl +105: mol.NumAtoms = 4 +105: Config with symmetry ids: OBCisTransStereo::Config(begin = 2, end = 3, refs = 1 H 4 H , shape = U) +105: . +105: +100/229 Test #105: test_smiles_1 .................... Passed 0.56 sec +test 106 + Start 106: test_smiles_2 + +106: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "2" +106: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +106: Environment variables: +106: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +106: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +106: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5k0n_6p0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5k0s_0ou.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5k0t_415.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5k0x_k0x.sdf +106: Testing generic smiles <-> canonical smiles 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5k13_6q7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5k14_ib1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5k1i_6pt.sdf @@ -25503,15 +27758,52 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kce_ob3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kcf_ob5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kcp_pfb.sdf +106: smiles: F[Po@SP1](Cl)(Br)I +106: mol.NumAtoms = 5 +106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) +106: canSmiles: F[Po@SP1](I)(Br)Cl +106: mol.NumAtoms = 5 +106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) +106: . +106: +106: Testing generic smiles <-> canonical smiles +106: smiles: F[Po@SP2](Br)(Cl)I 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kct_ob7.sdf +106: mol.NumAtoms = 5 +106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) +106: canSmiles: F[Po@SP1](I)(Br)Cl +106: mol.NumAtoms = 5 +106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) +106: . +106: +106: Testing generic smiles <-> canonical smiles +106: smiles: F[Po@SP3](Cl)(I)Br +106: mol.NumAtoms = 5 +106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) +106: canSmiles: F[Po@SP1](I)(Br)Cl +106: mol.NumAtoms = 5 +106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) +106: . +106: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kcv_6s1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kcw_ob9.sdf +101/229 Test #106: test_smiles_2 .................... Passed 0.60 sec +test 107 + Start 107: test_smiles_3 + +107: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "3" +107: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +107: Environment variables: +107: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +107: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +107: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kcx_6s3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kde_6rt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kdf_6ru.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kdh_6rx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kdq_koh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kdr_yt5.sdf +107: Testing generic smiles <-> canonical smiles 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ke0_6s9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ke2_6s4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ke3_6s5.sdf @@ -25560,17 +27852,398 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5knu_6wa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5knv_6w9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5knx_6wc.sdf +107: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO +107: mol.NumAtoms = 19 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) +107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) +107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) +107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kny_ypg.sdf +107: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O +107: mol.NumAtoms = 19 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) +107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) +107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) +107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) +107: . +107: +107: Testing generic smiles <-> canonical smiles +107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ko1_6uy.sdf +107: mol.NumAtoms = 12 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) +107: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O +107: mol.NumAtoms = 12 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kok_s9t.sdf +107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) +107: . +107: +107: Testing generic smiles <-> canonical smiles +107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2 +107: mol.NumAtoms = 23 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5koq_6vr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kos_6vs.sdf +107: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC +107: mol.NumAtoms = 23 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) +107: . +107: +107: Testing generic smiles <-> canonical smiles +107: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C +107: mol.NumAtoms = 18 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 7, refs = H 4 6 , clockwise) +107: Config with symmetry ids: OBCisTransStereo::Config(begin = 11, end = 10, refs = 13 12 7 H , shape = U) +107: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C +107: mol.NumAtoms = 18 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 4, refs = H 6 7 , clockwise) +107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 7 H 13 12 , shape = U) +107: . +107: +107: Testing generic smiles <-> canonical smiles +107: smiles: CC[C@H](O1)CC[C@@]12CCCO2 +107: mol.NumAtoms = 11 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) +107: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2 +107: mol.NumAtoms = 11 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) +107: . +107: +107: Testing generic smiles <-> canonical smiles +107: smiles: CN1CCC[C@H]1c2cccnc2 +107: mol.NumAtoms = 12 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kot_6vu.sdf +107: canSmiles: CN1CCC[C@H]1c1cccnc1 +107: mol.NumAtoms = 12 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) +107: . +107: +107: Testing generic smiles <-> canonical smiles +107: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 +107: mol.NumAtoms = 11 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) +107: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C +107: mol.NumAtoms = 11 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) +107: . +107: +107: Testing generic smiles <-> canonical smiles +107: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O +107: mol.NumAtoms = 21 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kp4_6vw.sdf +107: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C +107: mol.NumAtoms = 21 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) +107: . +107: +107: Testing generic smiles <-> canonical smiles +107: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N +107: mol.NumAtoms = 17 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) +107: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O +107: mol.NumAtoms = 17 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) +107: . +107: +107: Testing generic smiles <-> canonical smiles +107: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kpn_6wx.sdf +107: mol.NumAtoms = 31 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kpo_6wy.sdf +107: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C +107: mol.NumAtoms = 31 +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) +107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) +107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) +107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) +107: . +107: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kpp_6wz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kpq_6x2.sdf +102/229 Test #107: test_smiles_3 .................... Passed 0.76 sec +test 108 + Start 108: test_spectrophore_1 + +108: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "1" +108: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +108: Environment variables: +108: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +108: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +108: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kpr_pau.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kq5_6vt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5kqd_pkz.sdf @@ -26428,6 +29101,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5twl_h91.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5twn_7ng.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5two_7mv.sdf +103/229 Test #108: test_spectrophore_1 .............. Passed 9.60 sec +test 109 + Start 109: test_spectrophore_2 + +109: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "2" +109: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +109: Environment variables: +109: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +109: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +109: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5twx_7p7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5twy_7ly.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5tx3_7my.sdf @@ -26487,8 +29170,18 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5u4x_7vm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5u5h_7vv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5u5k_7vy.sdf +104/229 Test #109: test_spectrophore_2 .............. Passed 0.63 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5u5l_7va.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5u5t_7w7.sdf +test 110 + Start 110: test_spectrophore_3 + +110: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "3" +110: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +110: Environment variables: +110: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +110: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +110: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5u5v_7wa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5u5w_7w1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5u5y_7w4.sdf @@ -26554,7 +29247,17 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uir_8by.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uis_8c1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uit_8cd.sdf +105/229 Test #110: test_spectrophore_3 .............. Passed 0.58 sec 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uiu_8cg.sdf +test 111 + Start 111: test_spectrophore_4 + +111: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "4" +111: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +111: Environment variables: +111: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +111: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +111: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uj2_8b4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5uj3_ce4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ujb_6ak.sdf @@ -26610,6 +29313,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ut2_3yt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ut3_ik1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ut4_dqx.sdf +106/229 Test #111: test_spectrophore_4 .............. Passed 0.55 sec +test 112 + Start 112: test_spectrophore_5 + +112: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "5" +112: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +112: Environment variables: +112: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +112: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +112: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ut5_2hb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ut6_8my.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ute_8m4.sdf @@ -26680,19 +29393,66 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vdq_9bg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vdr_9b7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vds_9bj.sdf +107/229 Test #112: test_spectrophore_5 .............. Passed 0.53 sec +test 113 + Start 113: test_squareplanar_1 + +113: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "1" +113: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +113: Environment variables: +113: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +113: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +113: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vdt_4bw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vdu_9bs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vdv_9bv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vdw_9by.sdf +113: end +108/229 Test #113: test_squareplanar_1 .............. Passed 0.08 sec +test 114 + Start 114: test_squareplanar_2 + +114: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "2" +114: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +114: Environment variables: +114: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +114: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +114: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vee_981.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vew_97y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vex_97v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vez_xc5.sdf +114: end +109/229 Test #114: test_squareplanar_2 .............. Passed 0.07 sec +test 115 + Start 115: test_squareplanar_3 + +115: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "3" +115: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +115: Environment variables: +115: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +115: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +115: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vfc_9ba.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vgi_9dj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vgo_9b1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vjg_0bp.sdf +115: This error can be ignored +115: ============================== +115: *** Open Babel Error in SetConfig +115: OBSquarePlanarStereo::SetConfig : found 0 reference ids, should be 4. +115: end 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vkc_9ea.sdf +110/229 Test #115: test_squareplanar_3 .............. Passed 0.07 sec +test 116 + Start 116: test_squareplanar_4 + +116: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "4" +116: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +116: Environment variables: +116: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +116: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +116: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vkn_q6f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vkp_q5f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vkr_apr.sdf @@ -26701,20 +29461,62 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vlo_9ej.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vlr_9em.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vmp_9fj.sdf +116: end +111/229 Test #116: test_squareplanar_4 .............. Passed 0.09 sec +test 117 + Start 117: test_squareplanar_5 + +117: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "5" +117: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +117: Environment variables: +117: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +117: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +117: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vn1_nwh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vo1_9fs.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vo2_9fv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vo6_9j4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vom_9gy.sdf +117: end 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vp0_9gj.sdf +112/229 Test #117: test_squareplanar_5 .............. Passed 0.09 sec +test 118 + Start 118: test_stereo_1 + +118: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "1" +118: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +118: Environment variables: +118: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +118: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +118: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vpm_9g7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vqq_9jp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vqr_9kg.sdf +113/229 Test #118: test_stereo_1 .................... Passed 0.06 sec +test 119 + Start 119: test_stereo_2 + +119: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "2" +119: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +119: Environment variables: +119: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +119: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +119: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vqs_9kd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vqt_9k7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vr7_a1f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vro_a7s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vrp_9jd.sdf +114/229 Test #119: test_stereo_2 .................... Passed 0.06 sec +test 120 + Start 120: test_stereo_3 + +120: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "3" +120: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +120: Environment variables: +120: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +120: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +120: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vs5_9j7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vsc_9hj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vsf_9hg.sdf @@ -26722,6 +29524,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vsq_a2v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vsr_af0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vt1_9js.sdf +115/229 Test #120: test_stereo_3 .................... Passed 0.07 sec +test 121 + Start 121: test_stereo_4 + +121: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "4" +121: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +121: Environment variables: +121: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +121: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +121: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vt4_9kj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vt7_a1c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vu8_9o7.sdf @@ -26737,6 +29549,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vv8_9p7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vv9_9og.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vva_9oj.sdf +116/229 Test #121: test_stereo_4 .................... Passed 0.18 sec +test 122 + Start 122: test_stereo_5 + +122: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "5" +122: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +122: Environment variables: +122: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +122: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +122: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vvg_9pm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vvn_p94.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5vyq_0fx.sdf @@ -26756,6 +29578,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wa8_9za.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wa9_9zd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wal_9zs.sdf +117/229 Test #122: test_stereo_5 .................... Passed 0.23 sec +test 123 + Start 123: test_stereo_6 + +123: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "6" +123: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +123: Environment variables: +123: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +123: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +123: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wb6_9zm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wbe_63x.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wbm_a4g.sdf @@ -26794,28 +29626,60 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wqi_7x0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wr7_rch.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wre_7tl.sdf +123: structure perception1 +123: structure perception2 +123: structure perception3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wrq_7tx.sdf +123: structure perception4 +123: structure perception5 +123: structure perception6 +123: structure perception7 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wry_4yr.sdf +123: structure perception8 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wrz_7u3.sdf +123: structure perception9 +123: structure perception10 +123: structure perception11 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ws0_7u6.sdf +123: structure perception12 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ws1_7u9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wtc_7ul.sdf +123: structure perception13 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wuk_73k.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wy9_1pg.sdf +123: structure perception14 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wya_7vo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wyf_ilp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wyx_cu8.sdf +123: structure perception15 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5wyz_7vf.sdf +123: structure perception16 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x0r_4wh.sdf +123: structure perception17 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x1v_7xx.sdf +123: structure perception18 +123: structure perception19 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x1w_7y0.sdf +123: structure perception20 +123: Razinger paper, fig. 1: structure a +123: Razinger paper, fig. 1: structure b +123: Razinger paper, fig. 1: structure c 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x21_pum.sdf +123: Razinger paper, fig. 1: structure d +123: Razinger paper, fig. 1: structure e 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x24_lsn.sdf +123: Razinger paper, fig. 1: structure f 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x2x_4lm.sdf +123: Razinger paper, fig. 1: structure g +123: Razinger paper, fig. 1: structure h 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x2z_3lm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x30_7xf.sdf +123: Razinger paper, fig. 1: structure i +123: Razinger paper, fig. 1: structure j 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x4m_7zf.sdf +123: Razinger paper, fig. 1: structure k 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x4n_7zl.sdf +123: Razinger paper, fig. 1: structure l 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x4p_7zo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x4q_7z6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x5q_d16.sdf @@ -26831,6 +29695,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x8i_sqz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x8q_82r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x8s_6q5.sdf +123: Razinger paper, fig. 1: structure m 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x8x_82o.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x93_k87.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5x9o_80r.sdf @@ -26945,3125 +29810,264 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/966c_rs2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9rsa_adu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9xim_xls.sdf - 80/229 Test #61: test_addh_1 ...................... Passed 76.42 sec -test 83 - Start 83: test_regressions_221 +118/229 Test #61: test_addh_1 ...................... Passed 152.52 sec +test 124 + Start 124: test_stereoperception_1 -83: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "221" -83: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -83: Environment variables: -83: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -83: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -83: Test timeout computed to be: 1500 -17: /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr - 81/229 Test #17: test_builder_1 ................... Passed 401.15 sec -test 84 - Start 84: test_regressions_222 +124: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "1" +124: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +124: Environment variables: +124: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +124: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +124: Test timeout computed to be: 1500 +123: Razinger paper, fig. 1: structure n +123: Razinger paper, fig. 1: structure o +123: Razinger paper, fig. 1: structure p +119/229 Test #123: test_stereo_6 .................... Passed 3.14 sec +test 125 + Start 125: test_stereoperception_2 -84: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "222" -84: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -84: Environment variables: -84: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -84: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -84: Test timeout computed to be: 1500 - 82/229 Test #84: test_regressions_222 ............. Passed 0.31 sec -test 85 - Start 85: test_regressions_223 +125: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "2" +125: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +125: Environment variables: +125: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +125: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +125: Test timeout computed to be: 1500 +124: N[C@H](F)O +124: +120/229 Test #124: test_stereoperception_1 .......... Passed 0.95 sec +test 126 + Start 126: test_stereoperception_3 -85: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "223" -85: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -85: Environment variables: -85: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -85: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -85: Test timeout computed to be: 1500 - 83/229 Test #85: test_regressions_223 ............. Passed 0.32 sec -test 86 - Start 86: test_regressions_224 +126: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "3" +126: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +126: Environment variables: +126: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +126: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +126: Test timeout computed to be: 1500 +125: F/C=C/F +125: +121/229 Test #125: test_stereoperception_2 .......... Passed 1.00 sec +test 127 + Start 127: test_stereoperception_4 -86: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "224" -86: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -86: Environment variables: -86: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -86: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -86: Test timeout computed to be: 1500 - 84/229 Test #86: test_regressions_224 ............. Passed 0.32 sec -test 87 - Start 87: test_regressions_225 +127: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "4" +127: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +127: Environment variables: +127: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +127: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +127: Test timeout computed to be: 1500 +126: F[C@@](I)(Br)Cl +126: +126: F[C@H](Br)Cl +126: +126: FC(Br)Cl +126: +126: FC(Br)Cl +126: +122/229 Test #126: test_stereoperception_3 .......... Passed 1.00 sec +test 128 + Start 128: test_tautomer_1 -87: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "225" -87: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -87: Environment variables: -87: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -87: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -87: Test timeout computed to be: 1500 - 85/229 Test #87: test_regressions_225 ............. Passed 0.31 sec -test 88 - Start 88: test_regressions_226 +128: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "1" +128: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +128: Environment variables: +128: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +128: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +128: Test timeout computed to be: 1500 +123/229 Test #127: test_stereoperception_4 .......... Passed 0.94 sec +test 129 + Start 129: test_tautomer_2 -88: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "226" -88: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -88: Environment variables: -88: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -88: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -88: Test timeout computed to be: 1500 -88: Rep: 0 -88: 0 [H] --> [H] ([H]) -88: 1 [H][H] --> [H][H] ([H][H]) -88: 2 [HH] --> [HH] ([HH]) -88: 3 C --> C (C) -88: 4 [C] --> [C] ([C]) -88: 5 [CH] --> [CH] ([CH]) -88: 6 [CH3] --> [CH3] ([CH3]) -88: 7 [CH4] --> C (C) -88: 8 [CH5] --> [CH5] ([CH5]) -88: 9 C[H] --> C (C) -88: 10 [C][H] --> [CH] ([CH]) -88: 11 [CH3][H] --> C (C) -88: 12 [CH2]([H])[H] --> C (C) -88: 13 [U][H] --> [UH] ([UH]) -88: 14 [UH2] --> [UH2] ([UH2]) -88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) -88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) -88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) -88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) -88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) -88: 20 C[H:1] --> C (C) -88: 21 C[2H] --> C[2H] (C[2H]) -88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) -88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) -88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) -88: 25 F[I]F --> F[I]F (F[I]F) -88: Rep: 1 -88: 0 [H] --> [H] ([H]) -88: 1 [H][H] --> [H][H] ([H][H]) -88: 2 [HH] --> [HH] ([HH]) -88: 3 C --> C (C) -88: 4 [C] --> [C] ([C]) -88: 5 [CH] --> [CH] ([CH]) -88: 6 [CH3] --> [CH3] ([CH3]) -88: 7 [CH4] --> C (C) -88: 8 [CH5] --> [CH5] ([CH5]) -88: 9 C[H] --> C[H] (C[H]) -88: 10 [C][H] --> [C][H] ([C][H]) -88: 11 [CH3][H] --> C[H] (C[H]) -88: 12 [CH2]([H])[H] --> C([H])[H] (C([H])[H]) -88: 13 [U][H] --> [U][H] ([U][H]) -88: 14 [UH2] --> [UH2] ([UH2]) -88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) -88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I) -88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) -88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) -88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) -88: 20 C[H:1] --> C[H] (C[H]) -88: 21 C[2H] --> C[2H] (C[2H]) -88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) -88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) -88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1) -88: 25 F[I]F --> F[I]F (F[I]F) -88: Rep: 2 -88: 0 [H] --> [H] ([H]) -88: 1 [H][H] --> [H][H] ([H][H]) -88: 2 [HH] --> [H][H] ([H][H]) -88: 3 C --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) -88: 4 [C] --> [C] ([C]) -88: 5 [CH] --> [C][H] ([C][H]) -88: 6 [CH3] --> [C]([H])([H])[H] ([C]([H])([H])[H]) -88: 7 [CH4] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) -88: 8 [CH5] --> [C]([H])([H])([H])([H])[H] ([C]([H])([H])([H])([H])[H]) -88: 9 C[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) -88: 10 [C][H] --> [C][H] ([C][H]) -88: 11 [CH3][H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) -88: 12 [CH2]([H])[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) -88: 13 [U][H] --> [U][H] ([U][H]) -88: 14 [UH2] --> [U]([H])[H] ([U]([H])[H]) -88: 15 [C@@H](Br)(Cl)I --> [C@](Br)(Cl)(I)[H] ([C@](Br)(Cl)(I)[H]) -88: 16 Br[C@@H](Cl)I --> Br[C@@](Cl)(I)[H] (Br[C@@](Cl)(I)[H]) -88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) -88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) -88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I) -88: 20 C[H:1] --> C([H])([H])([H])[H] (C([H])([H])([H])[H]) -88: 21 C[2H] --> C([2H])([H])([H])[H] (C([2H])([H])([H])[H]) -88: 22 c1ccccc1 --> c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H] (c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H]) -88: 23 c1cnccc1 --> c1(c(nc(c(c1[H])[H])[H])[H])[H] (c1(c(nc(c(c1[H])[H])[H])[H])[H]) -88: 24 c1c[nH]cc1 --> c1(c(n(c(c1[H])[H])[H])[H])[H] (c1(c(n(c(c1[H])[H])[H])[H])[H]) -88: 25 F[I]F --> F[I]F (F[I]F) -88: Rep: 3 -88: 0 [H] --> [#1] ([#1]) -88: 1 [H][H] --> [#1][#1] ([#1][#1]) -88: 2 [HH] --> [#1] ([#1]) -88: 3 C --> C (C) -88: 4 [C] --> C (C) -88: 5 [CH] --> C (C) -88: 6 [CH3] --> C (C) -88: 7 [CH4] --> C (C) -88: 8 [CH5] --> C (C) -88: 9 C[H] --> [C!H0] ([C!H0]) -88: 10 [C][H] --> [C!H0] ([C!H0]) -88: 11 [CH3][H] --> [C!H0] ([C!H0]) -88: 12 [CH2]([H])[H] --> [C!H0!H1] ([C!H0!H1]) -88: 13 [U][H] --> [U!H0] ([U!H0]) -88: 14 [UH2] --> [U] ([U]) -88: 15 [C@@H](Br)(Cl)I --> [C](Br)(Cl)I ([C](Br)(Cl)I) -88: 16 Br[C@@H](Cl)I --> Br[C](Cl)I (Br[C](Cl)I) -88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I) -88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I) -88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I) -88: 20 C[H:1] --> [C!H0] ([C!H0]) -88: 21 C[2H] --> C[2#1] (C[2#1]) -88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1) -88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) -88: 24 c1c[nH]cc1 --> c1cncc1 (c1cncc1) -88: 25 F[I]F --> FIF (FIF) - 86/229 Test #88: test_regressions_226 ............. Passed 0.35 sec -test 89 - Start 89: test_regressions_227 +129: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "2" +129: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +129: Environment variables: +129: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +129: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +129: Test timeout computed to be: 1500 +124/229 Test #128: test_tautomer_1 .................. Passed 0.56 sec +test 130 + Start 130: test_tautomer_3 -89: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "227" -89: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -89: Environment variables: -89: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -89: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -89: Test timeout computed to be: 1500 - 87/229 Test #89: test_regressions_227 ............. Passed 0.31 sec -test 90 - Start 90: test_regressions_228 +130: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "3" +130: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +130: Environment variables: +130: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +130: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +130: Test timeout computed to be: 1500 +125/229 Test #129: test_tautomer_2 .................. Passed 1.35 sec +test 131 + Start 131: test_tautomer_4 -90: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "228" -90: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -90: Environment variables: -90: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -90: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -90: Test timeout computed to be: 1500 - 88/229 Test #90: test_regressions_228 ............. Passed 0.33 sec -test 91 - Start 91: test_regressions_240 +131: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "4" +131: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +131: Environment variables: +131: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +131: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +131: Test timeout computed to be: 1500 +126/229 Test #131: test_tautomer_4 .................. Passed 0.86 sec +test 132 + Start 132: test_tautomer_5 -91: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "240" -91: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -91: Environment variables: -91: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -91: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -91: Test timeout computed to be: 1500 - 89/229 Test #91: test_regressions_240 ............. Passed 0.32 sec -test 92 - Start 92: test_regressions_241 +132: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "5" +132: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +132: Environment variables: +132: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +132: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +132: Test timeout computed to be: 1500 +127/229 Test #130: test_tautomer_3 .................. Passed 2.17 sec +test 133 + Start 133: test_tautomer_6 -92: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "241" -92: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -92: Environment variables: -92: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -92: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -92: Test timeout computed to be: 1500 - 90/229 Test #92: test_regressions_241 ............. Passed 0.32 sec -test 93 - Start 93: test_regressions_242 +133: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "6" +133: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +133: Environment variables: +133: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +133: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +133: Test timeout computed to be: 1500 +128/229 Test #133: test_tautomer_6 .................. Passed 0.28 sec +test 134 + Start 134: test_tautomer_7 -93: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "242" -93: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -93: Environment variables: -93: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -93: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -93: Test timeout computed to be: 1500 -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 1). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 2). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 3). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 4). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 5). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 6). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 7). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 8). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 9). -93: ============================== -93: *** Open Babel Warning in parseAtomRecord -93: WARNING: Problems reading a PDBQT file -93: Problems reading a HETATM or ATOM record. -93: According to the PDBQT specification, -93: columns 72-76 should contain charge of the atom -93: but OpenBabel found ' ' (atom 10). - 91/229 Test #93: test_regressions_242 ............. Passed 0.32 sec -test 94 - Start 94: test_regressions_1794 +134: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "7" +134: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +134: Environment variables: +134: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +134: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +134: Test timeout computed to be: 1500 +129/229 Test #132: test_tautomer_5 .................. Passed 1.09 sec +test 135 + Start 135: test_tautomer_8 -94: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1794" -94: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -94: Environment variables: -94: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -94: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -94: Test timeout computed to be: 1500 - 92/229 Test #94: test_regressions_1794 ............ Passed 0.32 sec -test 95 - Start 95: test_regressions_2111 +135: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "8" +135: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +135: Environment variables: +135: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +135: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +135: Test timeout computed to be: 1500 +130/229 Test #134: test_tautomer_7 .................. Passed 0.70 sec +test 136 + Start 136: test_tautomer_9 -95: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "2111" -95: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -95: Environment variables: -95: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -95: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -95: Test timeout computed to be: 1500 -95: ============================== -95: *** Open Babel Warning in InChI code -95: #1 :Omitted undefined stereo - 93/229 Test #95: test_regressions_2111 ............ Passed 0.33 sec -test 96 - Start 96: test_rotor_1 +136: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "9" +136: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +136: Environment variables: +136: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +136: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +136: Test timeout computed to be: 1500 +131/229 Test #135: test_tautomer_8 .................. Passed 0.52 sec +test 137 + Start 137: test_tautomer_10 -96: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "1" -96: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -96: Environment variables: -96: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -96: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -96: Test timeout computed to be: 1500 - 94/229 Test #96: test_rotor_1 ..................... Passed 0.05 sec -test 97 - Start 97: test_rotor_2 +137: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "10" +137: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +137: Environment variables: +137: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +137: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +137: Test timeout computed to be: 1500 +132/229 Test #136: test_tautomer_9 .................. Passed 0.94 sec +test 138 + Start 138: test_tautomer_11 -97: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "2" -97: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -97: Environment variables: -97: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -97: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -97: Test timeout computed to be: 1500 - 95/229 Test #97: test_rotor_2 ..................... Passed 0.31 sec -test 98 - Start 98: test_rotor_3 +138: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "11" +138: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +138: Environment variables: +138: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +138: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +138: Test timeout computed to be: 1500 +133/229 Test #137: test_tautomer_10 ................. Passed 1.08 sec +test 139 + Start 139: test_tautomer_12 -98: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "3" -98: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -98: Environment variables: -98: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -98: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -98: Test timeout computed to be: 1500 - 96/229 Test #98: test_rotor_3 ..................... Passed 0.32 sec -test 99 - Start 99: test_rotor_4 +139: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "12" +139: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +139: Environment variables: +139: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +139: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +139: Test timeout computed to be: 1500 +134/229 Test #138: test_tautomer_11 ................. Passed 0.89 sec +test 140 + Start 140: test_tautomer_13 -99: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "4" -99: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -99: Environment variables: -99: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -99: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -99: Test timeout computed to be: 1500 - 97/229 Test #99: test_rotor_4 ..................... Passed 0.36 sec -test 100 - Start 100: test_shuffle_1 +140: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "13" +140: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +140: Environment variables: +140: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +140: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +140: Test timeout computed to be: 1500 +135/229 Test #139: test_tautomer_12 ................. Passed 0.53 sec +test 141 + Start 141: test_tautomer_14 -100: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "1" -100: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -100: Environment variables: -100: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -100: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -100: Test timeout computed to be: 1500 -100: True Shuffling: COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O -100: ref = COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C/c1ccc(cc1)C#N)C(=O)N/N=C\c1ccc(cc1)C#N -100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C\c1ccc(cc1)C#N)C(=O)N/N=C/c1ccc(cc1)C#N -100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: CC(=O)O.N=C\1/C=C/C(=C(/c2ccc(N)cc2)\c2ccc(N)c(C)c2)/C=C1 -100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.CC(=O)O -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: CCNc1ccc(cc1)/C(=C/1\C=C/C(=N)/C=C1)/c1ccc(N(CC)CC)c(C)c1 -100: ref = CCNc1ccc(cc1)/C(=C/1\C=CC(=N)C=C1)/c1ccc(c(c1)C)N(CC)CC -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: C[C@H]1CCCCN1/C=C/1\C(=O)O[C@@](C)(CC)OC1=O -100: ref = CC[C@]1(C)OC(=O)/C(=C\N2CCCC[C@@H]2C)/C(=O)O1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: N=C\1/C=C/C(=C(\c2ccc(N)cc2)/c2ccc(N)c(C)c2)/C=C1 -100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: N=C\1/C=C/C(=N\Cc2ccc(N)cc2)/C=C1 -100: ref = N=C1C=C/C(=N/Cc2ccc(cc2)N)/C=C1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])[C@H]9C7=C6C5=C89)[C@H]5C3=C2C1=C45.F[B-](F)(F)F -100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9=C6C7=C5[C@@H]89)C5=C3C2=C1[C@H]45.F[B-](F)(F)F -100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: c1[14cH]cccc1 -100: ref = [14cH]1ccccc1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [14cH]1[14cH]cccc1 -100: ref = [14cH]1[14cH]cccc1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [14cH]1[14cH]ccc[14cH]1 -100: ref = [14cH]1[14cH]ccc[14cH]1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [14cH]1[14cH]cc[14cH][14cH]1 -100: ref = [14cH]1[14cH][14cH]cc[14cH]1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [14cH]1[14cH]c[14cH][14cH][14cH]1 -100: ref = [14cH]1[14cH][14cH]c[14cH][14cH]1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: [14cH]1[14cH][14cH][14cH][14cH][14cH]1 -100: ref = [14cH]1[14cH][14cH][14cH][14cH][14cH]1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: stereo/error2.smi -100: ref = N#CC1[C@H]([C@@H]1C#N)C#N.N#CC1[C@H]([C@@H]1C#N)C#N -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = O=C(c1ccncn1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = Clc1cc(nc(n1)Cl)O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = OC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]([C@H]1c1ccccc1)C(=O)O -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = OC(=O)[C@]12[C@@H]3CC[C@H]([C@]2(C(=O)O)[C@@H]2O[C@H]1CC2)O3 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = Nc1nc(S)nc(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = O1[C@@H]2[C@@H]1[C@@H]1O[C@H]1[C@H]1[C@H]([C@@H]3[C@H]2O3)O1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = C1=C[C@H]2[C@@H]1[C@]1(N=N[C@]2(Cc2ccccc2)[C@@H]2[C@H]1C=C2)Cc1ccccc1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = c1ccc2c(c1)O[Cu@]13[N+](=C2)CCC[O+]1[Cu@]12[O+]3CCC[N+]2=Cc2c(O1)cccc2 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = CN1C[C@@H]2CN(C[C@H](C1)[C@@]2(O)c1ccccc1)C -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = C1CCC2N(C1)[C@@H]1CCCCN1[C@@H]1N2CCCC1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = CN1[C@@H]2CC(=O)C[C@H]1[C@H]1C[C@@H]2C1 -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ref = CCCCCCCCCCCCCCCCCCSC[C@]12[C@H](COS(=O)(=O)O)[C@@H](COS(=O)(=O)O)[C@H](c3c1cccc3)c1c2cccc1.[NaH] -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ============================== -100: *** Open Babel Warning in ParseSmiles -100: Failed to kekulize aromatic SMILES -100: -100: ref = O=C(c1cc(ccc1O)S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)O.CN1[CH]C=CC=C1.[NaH].Cl -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: F[Po@SP1](Cl)(Br)I -100: ref = F[Po@SP1](I)(Br)Cl -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: F[Po@SP2](Br)(Cl)I -100: ref = F[Po@SP1](I)(Br)Cl -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: True Shuffling: F[Po@SP3](Cl)(I)Br -100: ref = F[Po@SP1](I)(Br)Cl -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= -100: ==================== start doRoundtrip ========================= -100: ==================== end doRoundtrip ========================= - 98/229 Test #100: test_shuffle_1 ................... Passed 2.08 sec -test 101 - Start 101: test_shuffle_2 +141: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "14" +141: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +141: Environment variables: +141: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +141: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +141: Test timeout computed to be: 1500 +136/229 Test #140: test_tautomer_13 ................. Passed 0.82 sec +test 142 + Start 142: test_tautomer_15 -101: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "2" -101: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -101: Environment variables: -101: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -101: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -101: Test timeout computed to be: 1500 -101: True Shuffling: Br.CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1SC(=O)CCCCn1ccccc1 -101: ============================== -101: *** Open Babel Warning in ParseSmiles -101: Failed to kekulize aromatic SMILES -101: -101: ref = O=C(Sc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C)CCCCN1[CH]C=CC=C1.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SC(=O)CCCCn2ccccc2)c1 -101: ============================== -101: *** Open Babel Warning in ParseSmiles -101: Failed to kekulize aromatic SMILES -101: -101: ref = CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(c1)NC(=O)c1ccccc1SC(=O)CCCCN1[CH]C=CC=C1.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.COc1ccc(cc1)Cn1cccc(O)c1 -101: ============================== -101: *** Open Babel Warning in ParseSmiles -101: Failed to kekulize aromatic SMILES -101: -101: ref = COc1ccc(cc1)CN1[CH]C=CC(=C1)O.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@H](N(C)CC1)[C@@]12CC1 -101: ref = COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C32CC3)N(CC1)C.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Br.NCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82 -101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)O.Oc1nc(N)c2nc3c(nc2n1)c1cccc2cccc3c12.OS(=O)(=O)O -101: ref = OS(=O)(=O)O.Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 -101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C12([C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3)OC(=O)C -101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: [Fe]12345678(C9(C1=C4C3=C29)C=O)C1=C6C7=C5C81 -101: ref = O=CC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: [Fe+2]12345678([C-]9(C1=C7C6=C29)CCCCNCCCCN)C1=C4C5=C3[C-]81.Br -101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: O[C@H]1CC[C@@H](O)CC1 -101: ref = O[C@@H]1CC[C@@H](CC1)O -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1 -101: ref = c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 -101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3 -101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C -101: ref = C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=CCN[C@]12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1)C -101: ref = CC(=CCN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: Brc1ccc(nc1)NC(=S)N[C@]12C[C@@H]3C[C@H](C[C@@H](C3)C2)C1 -101: ref = S=C(N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ccc(cn1)Br -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: c1ccc2c(c1)[C@H]1[C@@H]3O[C@@H]3[C@@H]2c2ccccc12 -101: ref = O1[C@@H]2[C@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C(C/N=C\c1ccccc1)/N=C/c1ccccc1 -101: ref = N(=C\c1ccccc1)\CC/N=C/c1ccccc1 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: O=C(CCCC(=O)N/N=C(/C)\c1ccccc1)N/N=C(\C)/c1ccccc1 -101: ref = O=C(N/N=C(\c1ccccc1)/C)CCCC(=O)N/N=C(/c1ccccc1)\C -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C -101: ref = C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: OC[C@H](O)COP1(=O)O[Pt@]2(N[C@H]3CCCC[C@@H]3N2)O1 -101: ref = OC[C@@H](COP1(=O)O[Pt@]2(O1)N[C@@H]1[C@@H](N2)CCCC1)O -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: n1ccc(cc1)C12C[C@H]3C[C@H](C[C@H](C3)C2)C1 -101: ref = C1[C@@H]2C[C@@H]3C[C@H]1CC(C2)(C3)c1ccncc1 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82 -101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: CC(=O)O.Oc1nc2nc3c(nc2c(N)n1)c1cccc2cccc3c12 -101: ref = Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: stereo/incorrect_canon1.mol -101: ref = CC1CCC2(CC1)CCCCC2 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= -101: True Shuffling: stereo/incorrect_canon2.mol -101: ref = C1CCC2C(C1)CC1(C2)CCC1 -101: ==================== start doRoundtrip ========================= -101: ==================== end doRoundtrip ========================= - 99/229 Test #101: test_shuffle_2 ................... Passed 2.55 sec -test 102 - Start 102: test_shuffle_3 +142: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "15" +142: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +142: Environment variables: +142: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +142: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +142: Test timeout computed to be: 1500 +137/229 Test #141: test_tautomer_14 ................. Passed 0.78 sec +test 143 + Start 143: test_tautomer_16 -102: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "3" -102: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -102: Environment variables: -102: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -102: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -102: Test timeout computed to be: 1500 -102: True Shuffling: O[C@H]1CC[C@@H](O)CC1 -102: ref = O[C@@H]1CC[C@@H](CC1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: O[C@H]1C[C@@H](O)C[C@H](O)C1 -102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: O[C@H]1C[C@@H](O)C[C@@H](O)C1 -102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C -102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D1.smi -102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/razinger_fig7_5_spec.mol -102: ref = O[C@H](CC(C[C@H](F)O)C[C@H](F)O)F -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclohexanediol_D1.mol -102: ref = O[C@@H]1CC[C@@H](CC1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclohexanediol_D2.mol -102: ref = O[C@@H]1CC[C@H](CC1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclohexanetriol_D1.mol -102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclohexanetriol_D2.mol -102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D1.mol -102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D2.mol -102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D3.mol -102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/cyclobutane_D4.mol -102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C -102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@H]1C)C)C)C -102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@@H]1C)C)C)C -102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: [C@@H]1([C@@H]([C@@H]([C@H]1C)C)C)C -102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_cis.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_epi.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_allo.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_myo.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_muco.mol -102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_neo.mol -102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_scyllo.mol -102: ref = C[C@@H]1[C@@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_chiroD.mol -102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@H]([C@@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: stereo/inositol_chiroL.mol -102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@H]([C@H]1C)C)C -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: True Shuffling: O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O -102: ref = O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -102: ==================== start doRoundtrip ========================= -102: ==================== end doRoundtrip ========================= -100/229 Test #102: test_shuffle_3 ................... Passed 0.98 sec -test 103 - Start 103: test_shuffle_4 +143: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "16" +143: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +143: Environment variables: +143: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +143: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +143: Test timeout computed to be: 1500 +138/229 Test #142: test_tautomer_15 ................. Passed 0.95 sec +test 144 + Start 144: test_tautomer_17 -103: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "4" -103: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -103: Environment variables: -103: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -103: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -103: Test timeout computed to be: 1500 -103: True Shuffling: stereo/razinger_fig7_19_spec1.mol -103: ref = C[C@@H]1[C@@H](C)CCC[C@H]1C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec2.mol -103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec3.mol -103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec4.mol -103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_19_spec5.mol -103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_20_spec1.mol -103: ref = C[C@H]1[C@H](C)CC[C@@H]([C@@H]1C)C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_26_spec1.mol -103: ref = C[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_59_spec1.mol -103: ref = C[C@@H]1C[C@]2(C[C@H]1C)C[C@H]([C@H](C2)C)C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_30.mol -103: ref = C/C=C/C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_34.mol -103: ref = C/C=C/C(/C=C/C)C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_35.mol -103: ref = C/C=C/C=C/C -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_36.mol -103: ref = CC(/C=C/C(O)C)O -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_37.mol -103: ref = CCC(C(/C=C/C(C(CC)CC)C)C)CC -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_38.mol -103: ref = CC(/C(=C(\C(F)C)/C(F)C)/C(F)C)F -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -103: True Shuffling: stereo/razinger_fig7_39.mol -103: ref = CC(C(=C=C(C(F)C)C(F)C)C(F)C)F -103: ==================== start doRoundtrip ========================= -103: ==================== end doRoundtrip ========================= -101/229 Test #103: test_shuffle_4 ................... Passed 0.49 sec -test 104 - Start 104: test_shuffle_5 +144: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "17" +144: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +144: Environment variables: +144: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +144: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +144: Test timeout computed to be: 1500 +139/229 Test #143: test_tautomer_16 ................. Passed 0.93 sec +test 145 + Start 145: test_tautomer_18 -104: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "5" -104: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -104: Environment variables: -104: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -104: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -104: Test timeout computed to be: 1500 -104: True Shuffling: stereo/canon1.mol -104: ref = C[C@H](C[C@H](O)C)C[C@@H](O)C canon1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon2.mol -104: ref = C[C@@H](C[C@@H](O)C)C[C@@H](O)C canon2 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon3.mol -104: ref = C[C@@H]1CC[C@H](CC1)C canon3 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon4.mol -104: ref = C[C@@H]1CC[C@@H](CC1)C canon4 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon5.mol -104: ref = C[C@@H]1CC[C@]2(CC1)CC[C@@H](CC2)C canon5 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon6.mol -104: ref = C[C@@H]1C[C@H](O)C[C@@H](C1)O canon6 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon7.mol -104: ref = C[C@@H]1C[C@@H](O)C[C@@H](C1)O canon7 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon8.mol -104: ref = C[C@]12CCCC[C@]2(C)CCCC1 canon8 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon9.mol -104: ref = C[C@@H]([C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@@H](CC1)C canon9 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon10.mol -104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon10 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon11.mol -104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C canon11 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon12.mol -104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon12 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon13.mol -104: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon13 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon14.mol -104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1O)O canon14 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon15.mol -104: ref = C[C@@H]1[C@H](O)[C@@H]([C@@H]1O)C canon15 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon16.mol -104: ref = C[C@@H]1C[C@H](C1)C[C@](C[C@@H]1C[C@@H](C1)C)(C[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)C canon16 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon17.mol -104: ref = C[C@@H]1CC[C@H](CC1)C1CC[C@H](CC1)C[C@H](C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)C canon17 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon18.mol -104: ref = CC[C@@](C[C@@H]1C[C@H](C1)C)(C[C@@H]1C[C@@H](C1)C)C canon18 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon19.mol -104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon19.mol -104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon20.mol -104: ref = C[C@H](C[C@](C[C@H](Cl)C)(C[C@@H](Cl)C)C[C@@H](O)C)O canon20 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon21.mol -104: ref = O[C@H](C[C@](C[C@H](C[C@H](O)C)O)(C[C@@H](C[C@H](O)C)O)C[C@@H](C[C@@H](O)C)O)C[C@@H](O)C canon21 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon22.mol -104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon22 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon23.mol -104: ref = C[C@@H]1[C@H]([C@@H]1C)C canon23 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon24.mol -104: ref = C[C@]12CCCC[C@@]2(C)CC2(C1)CCC2 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans1.mol -104: ref = C/C=C\C[C@H](C/C=C/C)C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans2.mol -104: ref = C/C=C/C[C@H](C/C=C/C)C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans3.mol -104: ref = C/C=C/1\CC/C(=C\C)/CC1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans4.mol -104: ref = C/C=C/1\CC/C(=C/C)/CC1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans5.mol -104: ref = C/C=C/1\CC[C@]2(CC1)CC/C(=C\C)/CC2 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans6.mol -104: ref = C/C=C/1\C/C(=C/O)/C/C(=C\O)/C1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans7.mol -104: ref = C/C=C/1\C/C(=C\O)/C/C(=C\O)/C1 -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans8.mol -104: ref = C/C=C/1\CC[C@H](CC1)[C@H]([C@@H]1CC/C(=C\C)/CC1)C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans9.mol -104: ref = C/C=C/1\C(=C\C)\C1=C/C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans15.mol -104: ref = C/C=C\C=C\C[C@@](C/C=C\C=C\C)(C/C=C\C=C/C)C/C=C/C=C/C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -104: True Shuffling: stereo/canon_cistrans16.mol -104: ref = C/C=C(/[C@@H]1CC[C@H](CC1)C)\[C@@H]1CC[C@@H](CC1)C -104: ==================== start doRoundtrip ========================= -104: ==================== end doRoundtrip ========================= -102/229 Test #104: test_shuffle_5 ................... Passed 1.11 sec -test 105 - Start 105: test_smiles_1 +145: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "18" +145: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +145: Environment variables: +145: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +145: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +145: Test timeout computed to be: 1500 +140/229 Test #144: test_tautomer_17 ................. Passed 0.78 sec +test 146 + Start 146: test_tautomer_19 -105: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "1" -105: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -105: Environment variables: -105: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -105: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -105: Test timeout computed to be: 1500 -105: testTetrahedralStereo1() -105: smiles: C[C@H](O)N -105: OBTetrahedralStereo(center = 1, viewFrom = 0, refs = H 3 2 , clockwise) -105: -105: Testing generic smiles <-> canonical smiles -105: smiles: C[C@H](O)N -105: mol.NumAtoms = 4 -105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -105: canSmiles: C[C@H](O)N -105: mol.NumAtoms = 4 -105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -105: . -105: -105: Testing generic smiles <-> canonical smiles -105: smiles: Cl[C@@](CCl)(I)Br -105: mol.NumAtoms = 6 -105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 6, refs = 2 4 5 , clockwise) -105: canSmiles: ClC[C@](I)(Br)Cl -105: mol.NumAtoms = 6 -105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 4 6 5 , clockwise) -105: . -105: -105: Testing generic smiles <-> canonical smiles -105: smiles: Cl/C=C/F -105: mol.NumAtoms = 4 -105: Config with symmetry ids: OBCisTransStereo::Config(begin = 3, end = 2, refs = 4 H 1 H , shape = U) -105: canSmiles: F/C=C/Cl -105: mol.NumAtoms = 4 -105: Config with symmetry ids: OBCisTransStereo::Config(begin = 2, end = 3, refs = 1 H 4 H , shape = U) -105: . -105: -103/229 Test #105: test_smiles_1 .................... Passed 0.32 sec -test 106 - Start 106: test_smiles_2 +146: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "19" +146: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +146: Environment variables: +146: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +146: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +146: Test timeout computed to be: 1500 +141/229 Test #145: test_tautomer_18 ................. Passed 0.76 sec +test 147 + Start 147: test_tautomer_20 -106: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "2" -106: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -106: Environment variables: -106: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -106: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -106: Test timeout computed to be: 1500 -106: Testing generic smiles <-> canonical smiles -106: smiles: F[Po@SP1](Cl)(Br)I -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) -106: canSmiles: F[Po@SP1](I)(Br)Cl -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) -106: . -106: -106: Testing generic smiles <-> canonical smiles -106: smiles: F[Po@SP2](Br)(Cl)I -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) -106: canSmiles: F[Po@SP1](I)(Br)Cl -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) -106: . -106: -106: Testing generic smiles <-> canonical smiles -106: smiles: F[Po@SP3](Cl)(I)Br -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U) -106: canSmiles: F[Po@SP1](I)(Br)Cl -106: mol.NumAtoms = 5 -106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) -106: . -106: -104/229 Test #106: test_smiles_2 .................... Passed 0.31 sec -test 107 - Start 107: test_smiles_3 - -107: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "3" -107: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -107: Environment variables: -107: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -107: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -107: Test timeout computed to be: 1500 -107: Testing generic smiles <-> canonical smiles -107: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO -107: mol.NumAtoms = 19 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) -107: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O -107: mol.NumAtoms = 19 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -107: mol.NumAtoms = 12 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) -107: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O -107: mol.NumAtoms = 12 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2 -107: mol.NumAtoms = 23 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC -107: mol.NumAtoms = 23 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C -107: mol.NumAtoms = 18 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 7, refs = H 4 6 , clockwise) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 11, end = 10, refs = 13 12 7 H , shape = U) -107: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C -107: mol.NumAtoms = 18 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 4, refs = H 6 7 , clockwise) -107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 7 H 13 12 , shape = U) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: CC[C@H](O1)CC[C@@]12CCCO2 -107: mol.NumAtoms = 11 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) -107: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2 -107: mol.NumAtoms = 11 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: CN1CCC[C@H]1c2cccnc2 -107: mol.NumAtoms = 12 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) -107: canSmiles: CN1CCC[C@H]1c1cccnc1 -107: mol.NumAtoms = 12 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 -107: mol.NumAtoms = 11 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) -107: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C -107: mol.NumAtoms = 11 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O -107: mol.NumAtoms = 21 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) -107: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C -107: mol.NumAtoms = 21 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N -107: mol.NumAtoms = 17 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O -107: mol.NumAtoms = 17 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise) -107: . -107: -107: Testing generic smiles <-> canonical smiles -107: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl -107: mol.NumAtoms = 31 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C -107: mol.NumAtoms = 31 -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise) -107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise) -107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) -107: . -107: -105/229 Test #107: test_smiles_3 .................... Passed 0.37 sec -test 108 - Start 108: test_spectrophore_1 - -108: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "1" -108: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -108: Environment variables: -108: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -108: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -108: Test timeout computed to be: 1500 -106/229 Test #108: test_spectrophore_1 .............. Passed 4.05 sec -test 109 - Start 109: test_spectrophore_2 - -109: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "2" -109: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -109: Environment variables: -109: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -109: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -109: Test timeout computed to be: 1500 -107/229 Test #109: test_spectrophore_2 .............. Passed 0.25 sec -test 110 - Start 110: test_spectrophore_3 - -110: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "3" -110: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -110: Environment variables: -110: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -110: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -110: Test timeout computed to be: 1500 -108/229 Test #110: test_spectrophore_3 .............. Passed 0.24 sec -test 111 - Start 111: test_spectrophore_4 - -111: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "4" -111: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -111: Environment variables: -111: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -111: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -111: Test timeout computed to be: 1500 -109/229 Test #111: test_spectrophore_4 .............. Passed 0.28 sec -test 112 - Start 112: test_spectrophore_5 - -112: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "5" -112: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -112: Environment variables: -112: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -112: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -112: Test timeout computed to be: 1500 -110/229 Test #112: test_spectrophore_5 .............. Passed 0.25 sec -test 113 - Start 113: test_squareplanar_1 - -113: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "1" -113: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -113: Environment variables: -113: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -113: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -113: Test timeout computed to be: 1500 -113: end -111/229 Test #113: test_squareplanar_1 .............. Passed 0.05 sec -test 114 - Start 114: test_squareplanar_2 - -114: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "2" -114: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -114: Environment variables: -114: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -114: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -114: Test timeout computed to be: 1500 -114: end -112/229 Test #114: test_squareplanar_2 .............. Passed 0.05 sec -test 115 - Start 115: test_squareplanar_3 - -115: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "3" -115: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -115: Environment variables: -115: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -115: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -115: Test timeout computed to be: 1500 -115: This error can be ignored -115: ============================== -115: *** Open Babel Error in SetConfig -115: OBSquarePlanarStereo::SetConfig : found 0 reference ids, should be 4. -115: end -113/229 Test #115: test_squareplanar_3 .............. Passed 0.05 sec -test 116 - Start 116: test_squareplanar_4 - -116: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "4" -116: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -116: Environment variables: -116: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -116: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -116: Test timeout computed to be: 1500 -116: end -114/229 Test #116: test_squareplanar_4 .............. Passed 0.05 sec -test 117 - Start 117: test_squareplanar_5 - -117: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "5" -117: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -117: Environment variables: -117: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -117: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -117: Test timeout computed to be: 1500 -117: end -115/229 Test #117: test_squareplanar_5 .............. Passed 0.05 sec -test 118 - Start 118: test_stereo_1 - -118: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "1" -118: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -118: Environment variables: -118: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -118: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -118: Test timeout computed to be: 1500 -116/229 Test #118: test_stereo_1 .................... Passed 0.05 sec -test 119 - Start 119: test_stereo_2 - -119: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "2" -119: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -119: Environment variables: -119: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -119: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -119: Test timeout computed to be: 1500 -117/229 Test #119: test_stereo_2 .................... Passed 0.05 sec -test 120 - Start 120: test_stereo_3 - -120: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "3" -120: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -120: Environment variables: -120: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -120: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -120: Test timeout computed to be: 1500 -118/229 Test #120: test_stereo_3 .................... Passed 0.05 sec -test 121 - Start 121: test_stereo_4 - -121: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "4" -121: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -121: Environment variables: -121: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -121: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -121: Test timeout computed to be: 1500 -119/229 Test #121: test_stereo_4 .................... Passed 0.05 sec -test 122 - Start 122: test_stereo_5 - -122: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "5" -122: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -122: Environment variables: -122: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -122: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -122: Test timeout computed to be: 1500 -120/229 Test #122: test_stereo_5 .................... Passed 0.05 sec -test 123 - Start 123: test_stereo_6 - -123: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "6" -123: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -123: Environment variables: -123: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -123: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -123: Test timeout computed to be: 1500 -123: structure perception1 -123: structure perception2 -123: structure perception3 -123: structure perception4 -123: structure perception5 -123: structure perception6 -123: structure perception7 -123: structure perception8 -123: structure perception9 -123: structure perception10 -123: structure perception11 -123: structure perception12 -123: structure perception13 -123: structure perception14 -123: structure perception15 -123: structure perception16 -123: structure perception17 -123: structure perception18 -123: structure perception19 -123: structure perception20 -123: Razinger paper, fig. 1: structure a -123: Razinger paper, fig. 1: structure b -123: Razinger paper, fig. 1: structure c -123: Razinger paper, fig. 1: structure d -123: Razinger paper, fig. 1: structure e -123: Razinger paper, fig. 1: structure f -123: Razinger paper, fig. 1: structure g -123: Razinger paper, fig. 1: structure h -123: Razinger paper, fig. 1: structure i -123: Razinger paper, fig. 1: structure j -123: Razinger paper, fig. 1: structure k -123: Razinger paper, fig. 1: structure l -123: Razinger paper, fig. 1: structure m -123: Razinger paper, fig. 1: structure n -123: Razinger paper, fig. 1: structure o -123: Razinger paper, fig. 1: structure p -121/229 Test #123: test_stereo_6 .................... Passed 1.26 sec -test 124 - Start 124: test_stereoperception_1 - -124: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "1" -124: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -124: Environment variables: -124: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -124: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -124: Test timeout computed to be: 1500 -124: N[C@H](F)O -124: -122/229 Test #124: test_stereoperception_1 .......... Passed 0.32 sec -test 125 - Start 125: test_stereoperception_2 - -125: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "2" -125: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -125: Environment variables: -125: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -125: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -125: Test timeout computed to be: 1500 -125: F/C=C/F -125: -123/229 Test #125: test_stereoperception_2 .......... Passed 0.32 sec -test 126 - Start 126: test_stereoperception_3 - -126: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "3" -126: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -126: Environment variables: -126: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -126: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -126: Test timeout computed to be: 1500 -126: F[C@@](I)(Br)Cl -126: -126: F[C@H](Br)Cl -126: -126: FC(Br)Cl -126: -126: FC(Br)Cl -126: -124/229 Test #126: test_stereoperception_3 .......... Passed 0.33 sec -test 127 - Start 127: test_stereoperception_4 - -127: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "4" -127: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -127: Environment variables: -127: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -127: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -127: Test timeout computed to be: 1500 -125/229 Test #127: test_stereoperception_4 .......... Passed 0.33 sec -test 128 - Start 128: test_tautomer_1 - -128: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "1" -128: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -128: Environment variables: -128: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -128: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -128: Test timeout computed to be: 1500 -126/229 Test #128: test_tautomer_1 .................. Passed 0.32 sec -test 129 - Start 129: test_tautomer_2 - -129: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "2" -129: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -129: Environment variables: -129: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -129: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -129: Test timeout computed to be: 1500 -127/229 Test #129: test_tautomer_2 .................. Passed 0.44 sec -test 130 - Start 130: test_tautomer_3 - -130: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "3" -130: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -130: Environment variables: -130: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -130: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -130: Test timeout computed to be: 1500 -128/229 Test #130: test_tautomer_3 .................. Passed 0.72 sec -test 131 - Start 131: test_tautomer_4 - -131: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "4" -131: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -131: Environment variables: -131: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -131: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -131: Test timeout computed to be: 1500 -129/229 Test #131: test_tautomer_4 .................. Passed 0.32 sec -test 132 - Start 132: test_tautomer_5 - -132: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "5" -132: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -132: Environment variables: -132: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -132: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -132: Test timeout computed to be: 1500 -130/229 Test #132: test_tautomer_5 .................. Passed 0.32 sec -test 133 - Start 133: test_tautomer_6 - -133: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "6" -133: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -133: Environment variables: -133: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -133: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -133: Test timeout computed to be: 1500 -131/229 Test #133: test_tautomer_6 .................. Passed 0.33 sec -test 134 - Start 134: test_tautomer_7 - -134: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "7" -134: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -134: Environment variables: -134: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -134: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -134: Test timeout computed to be: 1500 -132/229 Test #134: test_tautomer_7 .................. Passed 0.33 sec -test 135 - Start 135: test_tautomer_8 - -135: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "8" -135: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -135: Environment variables: -135: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -135: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -135: Test timeout computed to be: 1500 -133/229 Test #135: test_tautomer_8 .................. Passed 0.32 sec -test 136 - Start 136: test_tautomer_9 - -136: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "9" -136: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -136: Environment variables: -136: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -136: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -136: Test timeout computed to be: 1500 -82: terminate called after throwing an instance of 'std::bad_alloc' -82: what(): std::bad_alloc -134/229 Test #136: test_tautomer_9 .................. Passed 0.32 sec -test 137 - Start 137: test_tautomer_10 - -137: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "10" -137: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -137: Environment variables: -137: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -137: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -137: Test timeout computed to be: 1500 -135/229 Test #137: test_tautomer_10 ................. Passed 0.34 sec -test 138 - Start 138: test_tautomer_11 - -138: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "11" -138: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -138: Environment variables: -138: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -138: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -138: Test timeout computed to be: 1500 -136/229 Test #82: test_regressions_1 ...............Subprocess aborted***Exception: 281.96 sec -terminate called after throwing an instance of 'std::bad_alloc' - what(): std::bad_alloc - -test 139 - Start 139: test_tautomer_12 - -139: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "12" -139: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -139: Environment variables: -139: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -139: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -139: Test timeout computed to be: 1500 -137/229 Test #138: test_tautomer_11 ................. Passed 0.33 sec -test 140 - Start 140: test_tautomer_13 - -140: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "13" -140: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -140: Environment variables: -140: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -140: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -140: Test timeout computed to be: 1500 -138/229 Test #139: test_tautomer_12 ................. Passed 0.33 sec -test 141 - Start 141: test_tautomer_14 - -141: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "14" -141: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -141: Environment variables: -141: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -141: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -141: Test timeout computed to be: 1500 -139/229 Test #140: test_tautomer_13 ................. Passed 0.32 sec -test 142 - Start 142: test_tautomer_15 - -142: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "15" -142: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -142: Environment variables: -142: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -142: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -142: Test timeout computed to be: 1500 -140/229 Test #141: test_tautomer_14 ................. Passed 0.33 sec -test 143 - Start 143: test_tautomer_16 - -143: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "16" -143: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -143: Environment variables: -143: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -143: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -143: Test timeout computed to be: 1500 -141/229 Test #142: test_tautomer_15 ................. Passed 0.34 sec -test 144 - Start 144: test_tautomer_17 - -144: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "17" -144: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -144: Environment variables: -144: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -144: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -144: Test timeout computed to be: 1500 -142/229 Test #143: test_tautomer_16 ................. Passed 0.35 sec -test 145 - Start 145: test_tautomer_18 - -145: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "18" -145: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -145: Environment variables: -145: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -145: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -145: Test timeout computed to be: 1500 -143/229 Test #144: test_tautomer_17 ................. Passed 0.34 sec -test 146 - Start 146: test_tautomer_19 - -146: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "19" -146: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -146: Environment variables: -146: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -146: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -146: Test timeout computed to be: 1500 -144/229 Test #145: test_tautomer_18 ................. Passed 0.34 sec -test 147 - Start 147: test_tautomer_20 - -147: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "20" -147: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -147: Environment variables: -147: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -147: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -147: Test timeout computed to be: 1500 -145/229 Test #146: test_tautomer_19 ................. Passed 0.34 sec -test 148 - Start 148: test_tautomer_21 +147: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "20" +147: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +147: Environment variables: +147: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +147: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +147: Test timeout computed to be: 1500 +142/229 Test #146: test_tautomer_19 ................. Passed 0.77 sec +test 148 + Start 148: test_tautomer_21 148: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "21" 148: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test @@ -30071,7 +30075,7 @@ 148: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 148: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 148: Test timeout computed to be: 1500 -146/229 Test #147: test_tautomer_20 ................. Passed 0.34 sec +143/229 Test #147: test_tautomer_20 ................. Passed 0.78 sec test 149 Start 149: test_tautomer_22 @@ -30081,7 +30085,7 @@ 149: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 149: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 149: Test timeout computed to be: 1500 -147/229 Test #148: test_tautomer_21 ................. Passed 0.36 sec +144/229 Test #148: test_tautomer_21 ................. Passed 0.78 sec test 150 Start 150: test_tautomer_23 @@ -30092,7 +30096,7 @@ 150: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 150: Test timeout computed to be: 1500 149: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. -148/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.35 sec +145/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.81 sec test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. test 151 @@ -30104,7 +30108,7 @@ 151: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 151: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 151: Test timeout computed to be: 1500 -149/229 Test #151: test_tautomer_24 ................. Passed 0.34 sec +146/229 Test #151: test_tautomer_24 ................. Passed 0.90 sec test 152 Start 152: test_tautomer_25 @@ -30114,7 +30118,7 @@ 152: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 152: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 152: Test timeout computed to be: 1500 -150/229 Test #150: test_tautomer_23 ................. Passed 0.43 sec +147/229 Test #150: test_tautomer_23 ................. Passed 1.05 sec test 153 Start 153: test_tautomer_26 @@ -30124,7 +30128,7 @@ 153: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 153: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 153: Test timeout computed to be: 1500 -151/229 Test #152: test_tautomer_25 ................. Passed 0.38 sec +148/229 Test #152: test_tautomer_25 ................. Passed 0.68 sec test 154 Start 154: test_tautomer_27 @@ -30134,7 +30138,7 @@ 154: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 154: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 154: Test timeout computed to be: 1500 -152/229 Test #153: test_tautomer_26 ................. Passed 0.45 sec +149/229 Test #153: test_tautomer_26 ................. Passed 0.94 sec test 155 Start 155: test_tautomer_28 @@ -30145,7 +30149,7 @@ 155: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 155: Test timeout computed to be: 1500 154: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. -153/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.46 sec +150/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.63 sec test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. test 156 @@ -30157,7 +30161,7 @@ 156: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 156: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 156: Test timeout computed to be: 1500 -154/229 Test #156: test_tetrahedral_1 ............... Passed 0.06 sec +151/229 Test #156: test_tetrahedral_1 ............... Passed 0.13 sec test 157 Start 157: test_tetrahedral_2 @@ -30176,7 +30180,7 @@ 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : found 0 reference ids, should be 3. -155/229 Test #155: test_tautomer_28 ................. Passed 0.50 sec +152/229 Test #157: test_tetrahedral_2 ............... Passed 0.13 sec test 158 Start 158: test_tetrahedral_3 @@ -30186,7 +30190,7 @@ 158: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 158: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 158: Test timeout computed to be: 1500 -156/229 Test #157: test_tetrahedral_2 ............... Passed 0.07 sec +153/229 Test #158: test_tetrahedral_3 ............... Passed 0.09 sec test 159 Start 159: test_tetrahedral_4 @@ -30196,7 +30200,7 @@ 159: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 159: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 159: Test timeout computed to be: 1500 -157/229 Test #158: test_tetrahedral_3 ............... Passed 0.06 sec +154/229 Test #159: test_tetrahedral_4 ............... Passed 0.07 sec test 160 Start 160: test_tetrahedral_5 @@ -30206,7 +30210,7 @@ 160: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 160: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 160: Test timeout computed to be: 1500 -158/229 Test #159: test_tetrahedral_4 ............... Passed 0.07 sec +155/229 Test #155: test_tautomer_28 ................. Passed 0.79 sec test 161 Start 161: test_tetranonplanar_1 @@ -30219,7 +30223,7 @@ 160: ============================== 160: *** Open Babel Error in ToConfig 160: OBTetraNonPlanarStereo::ToConfig : Invalid from in ConfigType struct. -159/229 Test #160: test_tetrahedral_5 ............... Passed 0.06 sec +156/229 Test #160: test_tetrahedral_5 ............... Passed 0.10 sec test 162 Start 162: test_tetraplanar_1 @@ -30229,7 +30233,7 @@ 162: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 162: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 162: Test timeout computed to be: 1500 -160/229 Test #161: test_tetranonplanar_1 ............ Passed 0.06 sec +157/229 Test #161: test_tetranonplanar_1 ............ Passed 0.12 sec test 163 Start 163: test_uniqueid_1 @@ -30239,7 +30243,8 @@ 163: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 163: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 163: Test timeout computed to be: 1500 -161/229 Test #162: test_tetraplanar_1 ............... Passed 0.07 sec +158/229 Test #162: test_tetraplanar_1 ............... Passed 0.15 sec +159/229 Test #163: test_uniqueid_1 .................. Passed 0.10 sec test 164 Start 164: test_uniqueid_2 @@ -30249,7 +30254,6 @@ 164: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 164: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 164: Test timeout computed to be: 1500 -162/229 Test #163: test_uniqueid_1 .................. Passed 0.06 sec test 165 Start 165: test_maereader_1 @@ -30259,7 +30263,7 @@ 165: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 165: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 165: Test timeout computed to be: 1500 -163/229 Test #164: test_uniqueid_2 .................. Passed 0.07 sec +160/229 Test #164: test_uniqueid_2 .................. Passed 0.08 sec test 166 Start 166: test_maereader_2 @@ -30269,7 +30273,7 @@ 166: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 166: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 166: Test timeout computed to be: 1500 -164/229 Test #165: test_maereader_1 ................. Passed 0.50 sec +161/229 Test #165: test_maereader_1 ................. Passed 0.91 sec test 167 Start 167: test_aromatest_1 @@ -30281,7 +30285,7 @@ 167: Test timeout computed to be: 1500 167: 167: # Testing aromaticity perception... -165/229 Test #166: test_maereader_2 ................. Passed 0.51 sec +162/229 Test #166: test_maereader_2 ................. Passed 1.00 sec test 168 Start 168: test_atom_1 @@ -30292,7 +30296,7 @@ 168: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 168: Test timeout computed to be: 1500 168: # Unit tests for OBAtom -166/229 Test #168: test_atom_1 ...................... Passed 0.06 sec +163/229 Test #168: test_atom_1 ...................... Passed 0.16 sec test 169 Start 169: test_atom_2 @@ -30306,7 +30310,7 @@ 169: 0 169: 4294967295 169: ok 3 -167/229 Test #169: test_atom_2 ...................... Passed 0.06 sec +164/229 Test #169: test_atom_2 ...................... Passed 0.11 sec test 170 Start 170: test_atom_3 @@ -30322,7 +30326,7 @@ 170: 200 170: 44 170: ok 4 -168/229 Test #170: test_atom_3 ...................... Passed 0.06 sec +165/229 Test #170: test_atom_3 ...................... Passed 0.11 sec test 171 Start 171: test_atom_4 @@ -30335,7 +30339,7 @@ 171: # Unit tests for OBAtom 171: ok 5 171: ok 6 -169/229 Test #171: test_atom_4 ...................... Passed 0.06 sec +166/229 Test #171: test_atom_4 ...................... Passed 0.07 sec test 172 Start 172: test_bond_1 @@ -30347,7 +30351,7 @@ 172: Test timeout computed to be: 1500 172: # Unit tests for OBBond 172: ok 3 -170/229 Test #172: test_bond_1 ...................... Passed 0.06 sec +167/229 Test #172: test_bond_1 ...................... Passed 0.07 sec test 173 Start 173: test_cansmi_1 @@ -31068,7 +31072,7 @@ 167: ok 708 167: ok 709 167: ok 710 -171/229 Test #167: test_aromatest_1 ................. Passed 0.54 sec +168/229 Test #167: test_aromatest_1 ................. Passed 1.00 sec test 174 Start 174: test_charge_mmff94_1 @@ -32007,6 +32011,117 @@ 173: ok 663 # number of heavy atoms match 173: ok 664 # number of heavy atoms match 173: ok 665 # number of heavy atoms match +173: ok 666 # number of heavy atoms match +173: ok 667 # number of heavy atoms match +173: ok 668 # number of heavy atoms match +173: ok 669 # number of heavy atoms match +173: ok 670 # number of heavy atoms match +173: ok 671 # number of heavy atoms match +173: ok 672 # number of heavy atoms match +173: ok 673 # number of heavy atoms match +173: ok 674 # number of heavy atoms match +173: ok 675 # number of heavy atoms match +173: ok 676 # number of heavy atoms match +173: ok 677 # number of heavy atoms match +173: ok 678 # number of heavy atoms match +173: ok 679 # number of heavy atoms match +173: ok 680 # number of heavy atoms match +173: ok 681 # number of heavy atoms match +173: ok 682 # number of heavy atoms match +173: ok 683 # number of heavy atoms match +173: ok 684 # number of heavy atoms match +173: ok 685 # number of heavy atoms match +173: ok 686 # number of heavy atoms match +173: ok 687 # number of heavy atoms match +173: ok 688 # number of heavy atoms match +173: ok 689 # number of heavy atoms match +173: ok 690 # number of heavy atoms match +173: ok 691 # number of heavy atoms match +173: ok 692 # number of heavy atoms match +173: ok 693 # number of heavy atoms match +173: ok 694 # number of heavy atoms match +173: ok 695 # number of heavy atoms match +173: ok 696 # number of heavy atoms match +173: ok 697 # number of heavy atoms match +173: ok 698 # number of heavy atoms match +173: ok 699 # number of heavy atoms match +173: ok 700 # number of heavy atoms match +173: ok 701 # number of heavy atoms match +173: ok 702 # number of heavy atoms match +173: ok 703 # number of heavy atoms match +173: ok 704 # number of heavy atoms match +173: ok 705 # number of heavy atoms match +173: ok 706 # number of heavy atoms match +173: ok 707 # number of heavy atoms match +173: ok 708 # number of heavy atoms match +173: ok 709 # number of heavy atoms match +173: ok 710 # number of heavy atoms match +173: ok 711 # number of heavy atoms match +173: ok 712 # number of heavy atoms match +173: ok 713 # number of heavy atoms match +173: ok 714 # number of heavy atoms match +173: ok 715 # number of heavy atoms match +173: ok 716 # number of heavy atoms match +173: ok 717 # number of heavy atoms match +173: ok 718 # number of heavy atoms match +173: ok 719 # number of heavy atoms match +173: ok 720 # number of heavy atoms match +173: ok 721 # number of heavy atoms match +173: ok 722 # number of heavy atoms match +173: ok 723 # number of heavy atoms match +173: ok 724 # number of heavy atoms match +173: ok 725 # number of heavy atoms match +173: ok 726 # number of heavy atoms match +173: ok 727 # number of heavy atoms match +173: ok 728 # number of heavy atoms match +173: ok 729 # number of heavy atoms match +173: ok 730 # number of heavy atoms match +173: ok 731 # number of heavy atoms match +173: ok 732 # number of heavy atoms match +173: ok 733 # number of heavy atoms match +173: ok 734 # number of heavy atoms match +173: ok 735 # number of heavy atoms match +173: ok 736 # number of heavy atoms match +173: ok 737 # number of heavy atoms match +173: ok 738 # number of heavy atoms match +173: ok 739 # number of heavy atoms match +173: ok 740 # number of heavy atoms match +173: ok 741 # number of heavy atoms match +173: ok 742 # number of heavy atoms match +173: ok 743 # number of heavy atoms match +173: ok 744 # number of heavy atoms match +173: ok 745 # number of heavy atoms match +173: ok 746 # number of heavy atoms match +173: ok 747 # number of heavy atoms match +173: ok 748 # number of heavy atoms match +173: ok 749 # number of heavy atoms match +173: ok 750 # number of heavy atoms match +173: ok 751 # number of heavy atoms match +173: ok 752 # number of heavy atoms match +173: ok 753 # number of heavy atoms match +173: ok 754 # number of heavy atoms match +173: ok 755 # number of heavy atoms match +173: ok 756 # number of heavy atoms match +173: ok 757 # number of heavy atoms match +173: ok 758 # number of heavy atoms match +173: ok 759 # number of heavy atoms match +173: ok 760 # number of heavy atoms match +173: ok 761 # number of heavy atoms match +173: ok 762 # number of heavy atoms match +173: ok 763 # number of heavy atoms match +173: ok 764 # number of heavy atoms match +173: ok 765 # number of heavy atoms match +173: ok 766 # number of heavy atoms match +173: ok 767 # number of heavy atoms match +173: ok 768 # number of heavy atoms match +173: ok 769 # number of heavy atoms match +173: ok 770 # number of heavy atoms match +173: ok 771 # number of heavy atoms match +173: ok 772 # number of heavy atoms match +173: ok 773 # number of heavy atoms match +173: ok 774 # number of heavy atoms match +173: ok 775 # number of heavy atoms match +173: ok 776 # number of heavy atoms match 174: ok 263 # charge 174: ok 264 # charge 174: ok 265 # charge @@ -32263,6 +32378,117 @@ 174: ok 516 # charge 174: ok 517 # charge 174: ok 518 # charge +173: ok 777 # number of heavy atoms match +173: ok 778 # number of heavy atoms match +173: ok 779 # number of heavy atoms match +173: ok 780 # number of heavy atoms match +173: ok 781 # number of heavy atoms match +173: ok 782 # number of heavy atoms match +173: ok 783 # number of heavy atoms match +173: ok 784 # number of heavy atoms match +173: ok 785 # number of heavy atoms match +173: ok 786 # number of heavy atoms match +173: ok 787 # number of heavy atoms match +173: ok 788 # number of heavy atoms match +173: ok 789 # number of heavy atoms match +173: ok 790 # number of heavy atoms match +173: ok 791 # number of heavy atoms match +173: ok 792 # number of heavy atoms match +173: ok 793 # number of heavy atoms match +173: ok 794 # number of heavy atoms match +173: ok 795 # number of heavy atoms match +173: ok 796 # number of heavy atoms match +173: ok 797 # number of heavy atoms match +173: ok 798 # number of heavy atoms match +173: ok 799 # number of heavy atoms match +173: ok 800 # number of heavy atoms match +173: ok 801 # number of heavy atoms match +173: ok 802 # number of heavy atoms match +173: ok 803 # number of heavy atoms match +173: ok 804 # number of heavy atoms match +173: ok 805 # number of heavy atoms match +173: ok 806 # number of heavy atoms match +173: ok 807 # number of heavy atoms match +173: ok 808 # number of heavy atoms match +173: ok 809 # number of heavy atoms match +173: ok 810 # number of heavy atoms match +173: ok 811 # number of heavy atoms match +173: ok 812 # number of heavy atoms match +173: ok 813 # number of heavy atoms match +173: ok 814 # number of heavy atoms match +173: ok 815 # number of heavy atoms match +173: ok 816 # number of heavy atoms match +173: ok 817 # number of heavy atoms match +173: ok 818 # number of heavy atoms match +173: ok 819 # number of heavy atoms match +173: ok 820 # number of heavy atoms match +173: ok 821 # number of heavy atoms match +173: ok 822 # number of heavy atoms match +173: ok 823 # number of heavy atoms match +173: ok 824 # number of heavy atoms match +173: ok 825 # number of heavy atoms match +173: ok 826 # number of heavy atoms match +173: ok 827 # number of heavy atoms match +173: ok 828 # number of heavy atoms match +173: ok 829 # number of heavy atoms match +173: ok 830 # number of heavy atoms match +173: ok 831 # number of heavy atoms match +173: ok 832 # number of heavy atoms match +173: ok 833 # number of heavy atoms match +173: ok 834 # number of heavy atoms match +173: ok 835 # number of heavy atoms match +173: ok 836 # number of heavy atoms match +173: ok 837 # number of heavy atoms match +173: ok 838 # number of heavy atoms match +173: ok 839 # number of heavy atoms match +173: ok 840 # number of heavy atoms match +173: ok 841 # number of heavy atoms match +173: ok 842 # number of heavy atoms match +173: ok 843 # number of heavy atoms match +173: ok 844 # number of heavy atoms match +173: ok 845 # number of heavy atoms match +173: ok 846 # number of heavy atoms match +173: ok 847 # number of heavy atoms match +173: ok 848 # number of heavy atoms match +173: ok 849 # number of heavy atoms match +173: ok 850 # number of heavy atoms match +173: ok 851 # number of heavy atoms match +173: ok 852 # number of heavy atoms match +173: ok 853 # number of heavy atoms match +173: ok 854 # number of heavy atoms match +173: ok 855 # number of heavy atoms match +173: ok 856 # number of heavy atoms match +173: ok 857 # number of heavy atoms match +173: ok 858 # number of heavy atoms match +173: ok 859 # number of heavy atoms match +173: ok 860 # number of heavy atoms match +173: ok 861 # number of heavy atoms match +173: ok 862 # number of heavy atoms match +173: ok 863 # number of heavy atoms match +173: ok 864 # number of heavy atoms match +173: ok 865 # number of heavy atoms match +173: ok 866 # number of heavy atoms match +173: ok 867 # number of heavy atoms match +173: ok 868 # number of heavy atoms match +173: ok 869 # number of heavy atoms match +173: ok 870 # number of heavy atoms match +173: ok 871 # number of heavy atoms match +173: ok 872 # number of heavy atoms match +173: ok 873 # number of heavy atoms match +173: ok 874 # number of heavy atoms match +173: ok 875 # number of heavy atoms match +173: ok 876 # number of heavy atoms match +173: ok 877 # number of heavy atoms match +173: ok 878 # number of heavy atoms match +173: ok 879 # number of heavy atoms match +173: ok 880 # number of heavy atoms match +173: ok 881 # number of heavy atoms match +173: ok 882 # number of heavy atoms match +173: ok 883 # number of heavy atoms match +173: ok 884 # number of heavy atoms match +173: ok 885 # number of heavy atoms match +173: ok 886 # number of heavy atoms match +173: ok 887 # number of heavy atoms match 174: ok 519 # charge 174: ok 520 # charge 174: ok 521 # charge @@ -32372,7 +32598,7 @@ 174: ok 625 # charge 174: ok 626 # charge 174: 1..626 -172/229 Test #174: test_charge_mmff94_1 ............. Passed 1.53 sec +169/229 Test #174: test_charge_mmff94_1 ............. Passed 3.08 sec test 175 Start 175: test_charge_gasteiger_1 @@ -32382,229 +32608,7 @@ 175: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 175: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 175: Test timeout computed to be: 1500 -173: ok 666 # number of heavy atoms match -173: ok 667 # number of heavy atoms match -173: ok 668 # number of heavy atoms match -173: ok 669 # number of heavy atoms match -173: ok 670 # number of heavy atoms match -173: ok 671 # number of heavy atoms match -173: ok 672 # number of heavy atoms match -173: ok 673 # number of heavy atoms match -173: ok 674 # number of heavy atoms match -173: ok 675 # number of heavy atoms match -173: ok 676 # number of heavy atoms match -173: ok 677 # number of heavy atoms match -173: ok 678 # number of heavy atoms match -173: ok 679 # number of heavy atoms match -173: ok 680 # number of heavy atoms match -173: ok 681 # number of heavy atoms match -173: ok 682 # number of heavy atoms match -173: ok 683 # number of heavy atoms match -173: ok 684 # number of heavy atoms match -173: ok 685 # number of heavy atoms match -173: ok 686 # number of heavy atoms match -173: ok 687 # number of heavy atoms match -173: ok 688 # number of heavy atoms match -173: ok 689 # number of heavy atoms match -173: ok 690 # number of heavy atoms match -173: ok 691 # number of heavy atoms match -173: ok 692 # number of heavy atoms match -173: ok 693 # number of heavy atoms match -173: ok 694 # number of heavy atoms match -173: ok 695 # number of heavy atoms match -173: ok 696 # number of heavy atoms match -173: ok 697 # number of heavy atoms match -173: ok 698 # number of heavy atoms match -173: ok 699 # number of heavy atoms match -173: ok 700 # number of heavy atoms match -173: ok 701 # number of heavy atoms match -173: ok 702 # number of heavy atoms match -173: ok 703 # number of heavy atoms match -173: ok 704 # number of heavy atoms match -173: ok 705 # number of heavy atoms match -173: ok 706 # number of heavy atoms match -173: ok 707 # number of heavy atoms match -173: ok 708 # number of heavy atoms match -173: ok 709 # number of heavy atoms match -173: ok 710 # number of heavy atoms match -173: ok 711 # number of heavy atoms match -173: ok 712 # number of heavy atoms match -173: ok 713 # number of heavy atoms match -173: ok 714 # number of heavy atoms match -173: ok 715 # number of heavy atoms match -173: ok 716 # number of heavy atoms match -173: ok 717 # number of heavy atoms match -173: ok 718 # number of heavy atoms match -173: ok 719 # number of heavy atoms match -173: ok 720 # number of heavy atoms match -173: ok 721 # number of heavy atoms match -173: ok 722 # number of heavy atoms match -173: ok 723 # number of heavy atoms match -173: ok 724 # number of heavy atoms match -173: ok 725 # number of heavy atoms match -173: ok 726 # number of heavy atoms match -173: ok 727 # number of heavy atoms match -173: ok 728 # number of heavy atoms match -173: ok 729 # number of heavy atoms match -173: ok 730 # number of heavy atoms match -173: ok 731 # number of heavy atoms match -173: ok 732 # number of heavy atoms match -173: ok 733 # number of heavy atoms match -173: ok 734 # number of heavy atoms match -173: ok 735 # number of heavy atoms match -173: ok 736 # number of heavy atoms match -173: ok 737 # number of heavy atoms match -173: ok 738 # number of heavy atoms match -173: ok 739 # number of heavy atoms match -173: ok 740 # number of heavy atoms match -173: ok 741 # number of heavy atoms match -173: ok 742 # number of heavy atoms match -173: ok 743 # number of heavy atoms match -173: ok 744 # number of heavy atoms match -173: ok 745 # number of heavy atoms match -173: ok 746 # number of heavy atoms match -173: ok 747 # number of heavy atoms match -173: ok 748 # number of heavy atoms match -173: ok 749 # number of heavy atoms match -173: ok 750 # number of heavy atoms match -173: ok 751 # number of heavy atoms match -173: ok 752 # number of heavy atoms match -173: ok 753 # number of heavy atoms match -173: ok 754 # number of heavy atoms match -173: ok 755 # number of heavy atoms match -173: ok 756 # number of heavy atoms match -173: ok 757 # number of heavy atoms match -173: ok 758 # number of heavy atoms match -173: ok 759 # number of heavy atoms match -173: ok 760 # number of heavy atoms match -173: ok 761 # number of heavy atoms match -173: ok 762 # number of heavy atoms match -173: ok 763 # number of heavy atoms match -173: ok 764 # number of heavy atoms match -173: ok 765 # number of heavy atoms match -173: ok 766 # number of heavy atoms match -173: ok 767 # number of heavy atoms match -173: ok 768 # number of heavy atoms match -173: ok 769 # number of heavy atoms match -173: ok 770 # number of heavy atoms match -173: ok 771 # number of heavy atoms match -173: ok 772 # number of heavy atoms match -173: ok 773 # number of heavy atoms match -173: ok 774 # number of heavy atoms match -173: ok 775 # number of heavy atoms match -173: ok 776 # number of heavy atoms match 175: # Testing GASTEIGER Charge Model... -173: ok 777 # number of heavy atoms match -173: ok 778 # number of heavy atoms match -173: ok 779 # number of heavy atoms match -173: ok 780 # number of heavy atoms match -173: ok 781 # number of heavy atoms match -173: ok 782 # number of heavy atoms match -173: ok 783 # number of heavy atoms match -173: ok 784 # number of heavy atoms match -173: ok 785 # number of heavy atoms match -173: ok 786 # number of heavy atoms match -173: ok 787 # number of heavy atoms match -173: ok 788 # number of heavy atoms match -173: ok 789 # number of heavy atoms match -173: ok 790 # number of heavy atoms match -173: ok 791 # number of heavy atoms match -173: ok 792 # number of heavy atoms match -173: ok 793 # number of heavy atoms match -173: ok 794 # number of heavy atoms match -173: ok 795 # number of heavy atoms match -173: ok 796 # number of heavy atoms match -173: ok 797 # number of heavy atoms match -173: ok 798 # number of heavy atoms match -173: ok 799 # number of heavy atoms match -173: ok 800 # number of heavy atoms match -173: ok 801 # number of heavy atoms match -173: ok 802 # number of heavy atoms match -173: ok 803 # number of heavy atoms match -173: ok 804 # number of heavy atoms match -173: ok 805 # number of heavy atoms match -173: ok 806 # number of heavy atoms match -173: ok 807 # number of heavy atoms match -173: ok 808 # number of heavy atoms match -173: ok 809 # number of heavy atoms match -173: ok 810 # number of heavy atoms match -173: ok 811 # number of heavy atoms match -173: ok 812 # number of heavy atoms match -173: ok 813 # number of heavy atoms match -173: ok 814 # number of heavy atoms match -173: ok 815 # number of heavy atoms match -173: ok 816 # number of heavy atoms match -173: ok 817 # number of heavy atoms match -173: ok 818 # number of heavy atoms match -173: ok 819 # number of heavy atoms match -173: ok 820 # number of heavy atoms match -173: ok 821 # number of heavy atoms match -173: ok 822 # number of heavy atoms match -173: ok 823 # number of heavy atoms match -173: ok 824 # number of heavy atoms match -173: ok 825 # number of heavy atoms match -173: ok 826 # number of heavy atoms match -173: ok 827 # number of heavy atoms match -173: ok 828 # number of heavy atoms match -173: ok 829 # number of heavy atoms match -173: ok 830 # number of heavy atoms match -173: ok 831 # number of heavy atoms match -173: ok 832 # number of heavy atoms match -173: ok 833 # number of heavy atoms match -173: ok 834 # number of heavy atoms match -173: ok 835 # number of heavy atoms match -173: ok 836 # number of heavy atoms match -173: ok 837 # number of heavy atoms match -173: ok 838 # number of heavy atoms match -173: ok 839 # number of heavy atoms match -173: ok 840 # number of heavy atoms match -173: ok 841 # number of heavy atoms match -173: ok 842 # number of heavy atoms match -173: ok 843 # number of heavy atoms match -173: ok 844 # number of heavy atoms match -173: ok 845 # number of heavy atoms match -173: ok 846 # number of heavy atoms match -173: ok 847 # number of heavy atoms match -173: ok 848 # number of heavy atoms match -173: ok 849 # number of heavy atoms match -173: ok 850 # number of heavy atoms match -173: ok 851 # number of heavy atoms match -173: ok 852 # number of heavy atoms match -173: ok 853 # number of heavy atoms match -173: ok 854 # number of heavy atoms match -173: ok 855 # number of heavy atoms match -173: ok 856 # number of heavy atoms match -173: ok 857 # number of heavy atoms match -173: ok 858 # number of heavy atoms match -173: ok 859 # number of heavy atoms match -173: ok 860 # number of heavy atoms match -173: ok 861 # number of heavy atoms match -173: ok 862 # number of heavy atoms match -173: ok 863 # number of heavy atoms match -173: ok 864 # number of heavy atoms match -173: ok 865 # number of heavy atoms match -173: ok 866 # number of heavy atoms match -173: ok 867 # number of heavy atoms match -173: ok 868 # number of heavy atoms match -173: ok 869 # number of heavy atoms match -173: ok 870 # number of heavy atoms match -173: ok 871 # number of heavy atoms match -173: ok 872 # number of heavy atoms match -173: ok 873 # number of heavy atoms match -173: ok 874 # number of heavy atoms match -173: ok 875 # number of heavy atoms match -173: ok 876 # number of heavy atoms match -173: ok 877 # number of heavy atoms match -173: ok 878 # number of heavy atoms match -173: ok 879 # number of heavy atoms match -173: ok 880 # number of heavy atoms match -173: ok 881 # number of heavy atoms match -173: ok 882 # number of heavy atoms match -173: ok 883 # number of heavy atoms match -173: ok 884 # number of heavy atoms match -173: ok 885 # number of heavy atoms match -173: ok 886 # number of heavy atoms match -173: ok 887 # number of heavy atoms match 173: ok 888 # number of heavy atoms match 173: ok 889 # number of heavy atoms match 173: ok 890 # number of heavy atoms match @@ -33342,7 +33346,7 @@ 175: ok 624 # charge 175: ok 625 # charge 175: ok 626 # charge -173/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.63 sec +170/229 Test #175: test_charge_gasteiger_1 .......... Passed 1.20 sec test 176 Start 176: test_datatest_1 @@ -33356,7 +33360,7 @@ 176: 1..2 176: ok 1 176: ok 2 -174/229 Test #176: test_datatest_1 .................. Passed 0.05 sec +171/229 Test #176: test_datatest_1 .................. Passed 0.07 sec test 177 Start 177: test_ffgaff_1 @@ -33459,6 +33463,23 @@ 177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00) 177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29) 177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01) +173: ok 999 # number of heavy atoms match +173: ok 1000 # number of heavy atoms match +173: ok 1001 # number of heavy atoms match +173: ok 1002 # number of heavy atoms match +173: ok 1003 # number of heavy atoms match +173: ok 1004 # number of heavy atoms match +173: ok 1005 # number of heavy atoms match +172/229 Test #173: test_cansmi_1 .................... Passed 5.80 sec +test 178 + Start 178: test_ffghemical_1 + +178: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffghemical" "1" +178: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +178: Environment variables: +178: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +178: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +178: Test timeout computed to be: 1500 177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00) 177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34) 177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01) @@ -33504,6 +33525,7 @@ 177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00) 177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: # Testing Ghemical Force Field... 177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00) 177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00) 177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01) @@ -33548,23 +33570,6 @@ 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) 177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) -173: ok 999 # number of heavy atoms match -173: ok 1000 # number of heavy atoms match -173: ok 1001 # number of heavy atoms match -173: ok 1002 # number of heavy atoms match -173: ok 1003 # number of heavy atoms match -173: ok 1004 # number of heavy atoms match -173: ok 1005 # number of heavy atoms match -175/229 Test #173: test_cansmi_1 .................... Passed 2.97 sec -test 178 - Start 178: test_ffghemical_1 - -178: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffghemical" "1" -178: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -178: Environment variables: -178: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -178: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -178: Test timeout computed to be: 1500 177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) 177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) 177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) @@ -33655,7 +33660,6 @@ 177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11) 177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00) 177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00) -178: # Testing Ghemical Force Field... 177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00) 177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02) 177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01) @@ -34035,55 +34039,6 @@ 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.419, 4.476, 2.574) ( -1.419, 4.476, 2.574) ( 0.00, 0.00, 0.00) 177: electro ( -0.160, 0.228, 0.121) ( -0.160, 0.228, 0.121) ( 0.00, 0.00, 0.00) -177: 12 (-53.944, 73.905, -96.608) (-53.940, 73.910, -96.597) ( 0.01, 0.01, 0.01) -177: bond (-45.198, 63.879, -110.646) (-45.196, 63.883, -110.636) ( 0.00, 0.01, 0.01) -177: angle ( -4.286, 6.292, 5.384) ( -4.284, 6.294, 5.384) ( 0.04, 0.02, 0.01) -177: torsion ( -0.002, -0.002, 0.000) ( -0.002, -0.002, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.303, 3.555, 8.383) ( -4.303, 3.555, 8.383) ( 0.00, 0.00, 0.00) -177: electro ( -0.155, 0.180, 0.272) ( -0.155, 0.180, 0.272) ( 0.00, 0.00, 0.00) -177: 13 (-54.454, -122.162, 10.382) (-54.450, -122.149, 10.385) ( 0.01, 0.01, 0.02) -177: bond (-45.191, -127.826, 0.071) (-45.189, -127.813, 0.071) ( 0.00, 0.01, 0.00) -177: angle ( -4.274, 1.515, 8.186) ( -4.272, 1.515, 8.188) ( 0.04, 0.01, 0.02) -177: torsion ( 0.004, -0.001, 0.002) ( 0.004, -0.001, 0.002) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.822, 3.908, 2.023) ( -4.822, 3.908, 2.023) ( 0.00, 0.00, 0.00) -177: electro ( -0.171, 0.242, 0.100) ( -0.171, 0.242, 0.100) ( 0.00, 0.00, 0.00) -177: ok 12 # gradients -177: ok 13 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 ( 5.260, -5.148, -2.361) ( 5.295, -5.114, -2.351) ( 0.66, 0.67, 0.43) -177: bond ( 24.503, -13.273, -6.986) ( 24.527, -13.246, -6.983) ( 0.10, 0.20, 0.05) -177: angle ( 5.776, 8.041, 2.076) ( 5.785, 8.048, 2.077) ( 0.17, 0.09, 0.04) -177: torsion ( 0.111, -0.262, 0.581) ( 0.111, -0.261, 0.587) ( 0.00, 0.02, 0.30) -177: oop ( -0.010, 0.041, -0.129) ( -0.010, 0.041, -0.128) ( 0.00, 0.00, 0.01) -177: vdw (-24.970, 0.489, 2.359) (-24.969, 0.489, 2.359) ( 0.00, 0.00, 0.00) -177: electro ( -0.150, -0.184, -0.263) ( -0.150, -0.184, -0.263) ( 0.00, 0.00, 0.00) -177: 2 ( 21.589, -5.064, -1.366) ( 21.626, -5.032, -1.356) ( 0.17, 0.65, 0.72) -177: bond ( 28.371, -14.839, -6.987) ( 28.399, -14.815, -6.984) ( 0.10, 0.16, 0.04) -177: angle ( 5.127, -11.898, -4.480) ( 5.136, -11.890, -4.479) ( 0.16, 0.07, 0.02) -177: torsion ( -0.039, -0.121, 0.555) ( -0.039, -0.120, 0.560) ( 0.00, 0.01, 0.29) -177: oop ( 0.053, -0.261, 0.756) ( 0.053, -0.261, 0.757) ( 0.00, 0.00, 0.05) -177: vdw (-11.673, 22.514, 9.309) (-11.673, 22.514, 9.309) ( 0.00, 0.00, 0.00) -177: electro ( -0.250, -0.460, -0.520) ( -0.250, -0.460, -0.520) ( 0.00, 0.00, 0.00) -177: 3 (-20.508, 13.173, -15.744) (-20.471, 13.206, -15.734) ( 0.18, 0.25, 0.07) -177: bond (-12.501, -44.238, -14.912) (-12.473, -44.215, -14.908) ( 0.23, 0.05, 0.02) -177: angle ( 5.010, 29.663, 10.345) ( 5.018, 29.671, 10.346) ( 0.17, 0.03, 0.01) -177: torsion ( -0.498, 1.296, -4.211) ( -0.498, 1.297, -4.205) ( 0.00, 0.05, 0.12) -177: oop ( -0.099, 0.419, -1.199) ( -0.098, 0.419, -1.198) ( 0.00, 0.00, 0.06) -177: vdw (-11.894, 26.583, -4.757) (-11.893, 26.583, -4.756) ( 0.01, 0.00, 0.00) -177: electro ( -0.527, -0.549, -1.012) ( -0.527, -0.549, -1.012) ( 0.00, 0.00, 0.00) -177: 4 (-74.893, -26.370, -29.390) (-74.856, -26.335, -29.379) ( 0.05, 0.13, 0.04) -177: bond (-72.784, 16.430, 10.408) (-72.758, 16.456, 10.412) ( 0.04, 0.16, 0.04) -177: angle (-19.957, -39.249, -23.098) (-19.947, -39.241, -23.096) ( 0.05, 0.02, 0.01) -177: torsion ( -0.579, 1.308, -5.329) ( -0.579, 1.309, -5.324) ( 0.00, 0.06, 0.09) -177: oop ( -0.078, 0.279, -0.667) ( -0.078, 0.279, -0.667) ( 0.00, 0.00, 0.01) -177: vdw ( 17.836, -5.464, -11.173) ( 17.837, -5.464, -11.173) ( 0.00, 0.00, 0.00) -177: electro ( 0.668, 0.326, 0.469) ( 0.668, 0.326, 0.469) ( 0.00, 0.00, 0.00) 178: ok 1 # energy 178: 178: V A L I D A T E G R A D I E N T S @@ -34132,50 +34087,6 @@ 178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) 178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: 5 (-30.629, -6.041, 27.219) (-30.591, -6.009, 27.229) ( 0.12, 0.54, 0.04) -177: bond (-35.335, 32.570, 16.427) (-35.307, 32.594, 16.431) ( 0.08, 0.07, 0.02) -177: angle (-11.648, -7.912, -1.789) (-11.639, -7.904, -1.788) ( 0.07, 0.10, 0.06) -177: torsion ( 1.790, -7.107, 18.634) ( 1.790, -7.107, 18.639) ( 0.00, 0.01, 0.03) -177: oop ( 0.322, -1.081, 3.045) ( 0.322, -1.081, 3.045) ( 0.00, 0.01, 0.02) -177: vdw ( 13.738, -22.556, -8.840) ( 13.738, -22.555, -8.840) ( 0.00, 0.00, 0.00) -177: electro ( 0.504, 0.044, -0.258) ( 0.504, 0.044, -0.258) ( 0.00, 0.00, 0.00) -177: 6 ( 13.714, 4.272, -1.854) ( 13.751, 4.304, -1.844) ( 0.27, 0.77, 0.55) -177: bond ( 38.529, 26.713, 5.049) ( 38.558, 26.736, 5.053) ( 0.07, 0.09, 0.07) -177: angle ( -9.725, 0.549, 1.163) ( -9.716, 0.557, 1.164) ( 0.08, 0.45, 0.09) -177: torsion ( -0.017, 0.655, -0.559) ( -0.017, 0.656, -0.554) ( 0.00, 0.04, 0.28) -177: oop ( -0.037, 0.144, -0.360) ( -0.037, 0.145, -0.359) ( 0.00, 0.00, 0.03) -177: vdw (-15.307, -23.860, -6.973) (-15.307, -23.860, -6.973) ( 0.00, 0.00, 0.00) -177: electro ( 0.271, 0.070, -0.175) ( 0.271, 0.070, -0.175) ( 0.00, 0.00, 0.00) -177: 7 (155.062, 58.275, 140.792) (155.097, 58.294, 140.814) ( 0.02, 0.03, 0.02) -177: bond (123.692, 55.388, 93.502) (123.718, 55.400, 93.517) ( 0.02, 0.02, 0.02) -177: angle ( 50.368, 29.010, 24.472) ( 50.376, 29.016, 24.477) ( 0.02, 0.02, 0.02) -177: torsion ( -8.787, -46.879, 31.890) ( -8.786, -46.878, 31.891) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -5.248, 21.884, -9.351) ( -5.248, 21.885, -9.351) ( 0.00, 0.00, 0.00) -177: electro ( -4.963, -1.128, 0.280) ( -4.963, -1.128, 0.280) ( 0.00, 0.00, 0.00) -177: 8 (-55.997, 21.994, 41.099) (-55.960, 22.008, 41.133) ( 0.07, 0.07, 0.08) -177: bond (-124.586, -15.539, -11.759) (-124.560, -15.529, -11.729) ( 0.02, 0.06, 0.25) -177: angle ( 60.058, 66.972, 82.045) ( 60.068, 66.975, 82.050) ( 0.02, 0.00, 0.01) -177: torsion ( -3.015, -4.995, -33.899) ( -3.015, -4.994, -33.900) ( 0.00, 0.02, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 8.161, -23.778, 4.119) ( 8.161, -23.777, 4.119) ( 0.00, 0.00, 0.00) -177: electro ( 3.385, -0.667, 0.594) ( 3.385, -0.667, 0.594) ( 0.00, 0.00, 0.00) -177: 9 ( -4.626, -55.968, -86.986) ( -4.618, -55.961, -86.966) ( 0.17, 0.01, 0.02) -177: bond ( 33.790, -47.731, -90.141) ( 33.793, -47.725, -90.122) ( 0.01, 0.01, 0.02) -177: angle (-60.901, -11.446, -16.774) (-60.898, -11.446, -16.774) ( 0.01, 0.00, 0.00) -177: torsion ( -1.721, 40.864, -22.286) ( -1.721, 40.864, -22.286) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 29.386, -37.753, 45.421) ( 29.387, -37.752, 45.422) ( 0.00, 0.00, 0.00) -177: electro ( -5.180, 0.098, -3.207) ( -5.180, 0.098, -3.207) ( 0.00, 0.00, 0.00) -177: 10 (875.543, -1004.615, -67.954) (875.579, -1004.581, -67.945) ( 0.00, 0.00, 0.01) -177: bond (939.244, -991.164, -28.908) (939.277, -991.135, -28.901) ( 0.00, 0.00, 0.02) -177: angle (-69.172, -9.984, -73.622) (-69.169, -9.979, -73.620) ( 0.00, 0.05, 0.00) -177: torsion ( 3.542, -1.685, 33.660) ( 3.543, -1.685, 33.660) ( 0.00, 0.02, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.743, -1.844, 0.105) ( 1.743, -1.844, 0.105) ( 0.00, 0.01, 0.00) -177: electro ( 0.186, 0.063, 0.811) ( 0.186, 0.063, 0.811) ( 0.00, 0.00, 0.00) -177: 11 ( 23.100, -113.050, 57.542) ( 23.136, -113.014, 57.549) ( 0.15, 0.03, 0.01) -177: bond (-93.024, -80.287, 13.134) (-92.999, -80.260, 13.137) ( 0.03, 0.03, 0.03) 178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) 178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) 178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) @@ -34220,51 +34131,6 @@ 178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) 178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) 178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) -177: angle (110.080, -19.203, 59.248) (110.089, -19.195, 59.249) ( 0.01, 0.04, 0.00) -177: torsion ( 4.856, -8.992, -13.058) ( 4.856, -8.992, -13.056) ( 0.00, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.131, -4.357, -2.302) ( 2.131, -4.357, -2.302) ( 0.01, 0.00, 0.00) -177: electro ( -0.942, -0.210, 0.520) ( -0.942, -0.210, 0.520) ( 0.00, 0.00, 0.00) -177: 12 ( 15.143, -27.766, -22.308) ( 15.177, -27.732, -22.303) ( 0.23, 0.12, 0.02) -177: bond (-47.709, 41.747, -8.556) (-47.682, 41.771, -8.555) ( 0.06, 0.06, 0.01) -177: angle ( 61.470, -59.892, 6.134) ( 61.477, -59.882, 6.136) ( 0.01, 0.02, 0.03) -177: torsion ( 0.115, -3.935, -16.158) ( 0.115, -3.935, -16.156) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.791, -6.546, 1.962) ( -2.791, -6.546, 1.962) ( 0.00, 0.00, 0.00) -177: electro ( 4.059, 0.859, -5.691) ( 4.059, 0.859, -5.691) ( 0.00, 0.00, 0.00) -177: 13 (-1137.252, -377.437, -32.765) (-1137.216, -377.407, -32.759) ( 0.00, 0.01, 0.02) -177: bond (-1094.636, -401.172, -36.735) (-1094.607, -401.144, -36.730) ( 0.00, 0.01, 0.01) -177: angle (-12.380, 1.580, -0.589) (-12.374, 1.581, -0.589) ( 0.05, 0.08, 0.01) -177: torsion ( 0.047, 0.779, 1.225) ( 0.047, 0.779, 1.226) ( 0.00, 0.00, 0.10) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-29.960, 21.326, 3.138) (-29.959, 21.327, 3.138) ( 0.00, 0.00, 0.00) -177: electro ( -0.323, 0.049, 0.196) ( -0.323, 0.049, 0.196) ( 0.00, 0.00, 0.00) -177: 14 (260.439, 1601.601, 42.043) (260.471, 1601.637, 42.053) ( 0.01, 0.00, 0.03) -177: bond (272.029, 1597.553, 19.991) (272.058, 1597.589, 20.000) ( 0.01, 0.00, 0.05) -177: angle (-14.439, 2.075, 1.537) (-14.436, 2.075, 1.537) ( 0.02, 0.00, 0.00) -177: torsion ( 0.332, -0.786, 20.047) ( 0.332, -0.786, 20.048) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.662, 2.649, 0.254) ( 2.662, 2.649, 0.254) ( 0.01, 0.00, 0.00) -177: electro ( -0.146, 0.111, 0.214) ( -0.146, 0.111, 0.214) ( 0.00, 0.00, 0.00) -177: 15 ( 57.542, -120.911, -34.639) ( 57.578, -120.875, -34.632) ( 0.06, 0.03, 0.02) -177: bond ( 48.171, -80.391, -8.660) ( 48.199, -80.365, -8.659) ( 0.06, 0.03, 0.01) -177: angle ( 10.637, -59.373, -5.034) ( 10.644, -59.363, -5.034) ( 0.07, 0.02, 0.00) -177: torsion ( -2.988, -1.203, -22.337) ( -2.988, -1.203, -22.332) ( 0.00, 0.00, 0.02) -177: oop ( 0.011, -0.008, 0.152) ( 0.011, -0.008, 0.152) ( 0.00, 0.00, 0.00) -177: vdw ( 1.570, 20.372, 1.417) ( 1.570, 20.373, 1.417) ( 0.00, 0.00, 0.00) -177: electro ( 0.142, -0.309, -0.178) ( 0.142, -0.309, -0.178) ( 0.00, 0.00, 0.00) -177: 16 (-56.235, -50.392, 7.997) (-56.199, -50.355, 8.005) ( 0.06, 0.07, 0.09) -177: bond ( 12.036, -78.103, -10.446) ( 12.062, -78.076, -10.445) ( 0.22, 0.03, 0.01) -177: angle (-49.064, 17.676, 7.076) (-49.055, 17.684, 7.076) ( 0.02, 0.05, 0.00) -177: torsion ( 0.992, -0.564, 7.080) ( 0.992, -0.564, 7.085) ( 0.02, 0.01, 0.08) -177: oop ( 0.053, -0.039, 0.344) ( 0.053, -0.039, 0.345) ( 0.00, 0.00, 0.02) -177: vdw (-20.514, 10.870, 4.689) (-20.513, 10.870, 4.688) ( 0.00, 0.00, 0.00) -177: electro ( 0.261, -0.231, -0.745) ( 0.261, -0.231, -0.745) ( 0.00, 0.00, 0.00) -177: 17 ( 9.152, 29.790, 6.800) ( 9.187, 29.827, 6.808) ( 0.38, 0.13, 0.11) -177: bond ( 27.062, 61.293, 3.726) ( 27.088, 61.322, 3.727) ( 0.09, 0.05, 0.03) -177: angle ( 11.473, -19.158, -4.514) ( 11.482, -19.150, -4.513) ( 0.08, 0.04, 0.00) -177: torsion ( 0.986, -0.675, 6.162) ( 0.986, -0.675, 6.167) ( 0.01, 0.00, 0.09) -177: oop ( -0.012, 0.009, -0.074) ( -0.012, 0.009, -0.073) ( 0.00, 0.00, 0.01) 178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) 178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) 178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) @@ -34309,6 +34175,55 @@ 178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) 178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) 178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 12 (-53.944, 73.905, -96.608) (-53.940, 73.910, -96.597) ( 0.01, 0.01, 0.01) +177: bond (-45.198, 63.879, -110.646) (-45.196, 63.883, -110.636) ( 0.00, 0.01, 0.01) +177: angle ( -4.286, 6.292, 5.384) ( -4.284, 6.294, 5.384) ( 0.04, 0.02, 0.01) +177: torsion ( -0.002, -0.002, 0.000) ( -0.002, -0.002, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.303, 3.555, 8.383) ( -4.303, 3.555, 8.383) ( 0.00, 0.00, 0.00) +177: electro ( -0.155, 0.180, 0.272) ( -0.155, 0.180, 0.272) ( 0.00, 0.00, 0.00) +177: 13 (-54.454, -122.162, 10.382) (-54.450, -122.149, 10.385) ( 0.01, 0.01, 0.02) +177: bond (-45.191, -127.826, 0.071) (-45.189, -127.813, 0.071) ( 0.00, 0.01, 0.00) +177: angle ( -4.274, 1.515, 8.186) ( -4.272, 1.515, 8.188) ( 0.04, 0.01, 0.02) +177: torsion ( 0.004, -0.001, 0.002) ( 0.004, -0.001, 0.002) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.822, 3.908, 2.023) ( -4.822, 3.908, 2.023) ( 0.00, 0.00, 0.00) +177: electro ( -0.171, 0.242, 0.100) ( -0.171, 0.242, 0.100) ( 0.00, 0.00, 0.00) +177: ok 12 # gradients +177: ok 13 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 ( 5.260, -5.148, -2.361) ( 5.295, -5.114, -2.351) ( 0.66, 0.67, 0.43) +177: bond ( 24.503, -13.273, -6.986) ( 24.527, -13.246, -6.983) ( 0.10, 0.20, 0.05) +177: angle ( 5.776, 8.041, 2.076) ( 5.785, 8.048, 2.077) ( 0.17, 0.09, 0.04) +177: torsion ( 0.111, -0.262, 0.581) ( 0.111, -0.261, 0.587) ( 0.00, 0.02, 0.30) +177: oop ( -0.010, 0.041, -0.129) ( -0.010, 0.041, -0.128) ( 0.00, 0.00, 0.01) +177: vdw (-24.970, 0.489, 2.359) (-24.969, 0.489, 2.359) ( 0.00, 0.00, 0.00) +177: electro ( -0.150, -0.184, -0.263) ( -0.150, -0.184, -0.263) ( 0.00, 0.00, 0.00) +177: 2 ( 21.589, -5.064, -1.366) ( 21.626, -5.032, -1.356) ( 0.17, 0.65, 0.72) +177: bond ( 28.371, -14.839, -6.987) ( 28.399, -14.815, -6.984) ( 0.10, 0.16, 0.04) +177: angle ( 5.127, -11.898, -4.480) ( 5.136, -11.890, -4.479) ( 0.16, 0.07, 0.02) +177: torsion ( -0.039, -0.121, 0.555) ( -0.039, -0.120, 0.560) ( 0.00, 0.01, 0.29) +177: oop ( 0.053, -0.261, 0.756) ( 0.053, -0.261, 0.757) ( 0.00, 0.00, 0.05) +177: vdw (-11.673, 22.514, 9.309) (-11.673, 22.514, 9.309) ( 0.00, 0.00, 0.00) +177: electro ( -0.250, -0.460, -0.520) ( -0.250, -0.460, -0.520) ( 0.00, 0.00, 0.00) +177: 3 (-20.508, 13.173, -15.744) (-20.471, 13.206, -15.734) ( 0.18, 0.25, 0.07) +177: bond (-12.501, -44.238, -14.912) (-12.473, -44.215, -14.908) ( 0.23, 0.05, 0.02) +177: angle ( 5.010, 29.663, 10.345) ( 5.018, 29.671, 10.346) ( 0.17, 0.03, 0.01) +177: torsion ( -0.498, 1.296, -4.211) ( -0.498, 1.297, -4.205) ( 0.00, 0.05, 0.12) +177: oop ( -0.099, 0.419, -1.199) ( -0.098, 0.419, -1.198) ( 0.00, 0.00, 0.06) +177: vdw (-11.894, 26.583, -4.757) (-11.893, 26.583, -4.756) ( 0.01, 0.00, 0.00) +177: electro ( -0.527, -0.549, -1.012) ( -0.527, -0.549, -1.012) ( 0.00, 0.00, 0.00) +177: 4 (-74.893, -26.370, -29.390) (-74.856, -26.335, -29.379) ( 0.05, 0.13, 0.04) +177: bond (-72.784, 16.430, 10.408) (-72.758, 16.456, 10.412) ( 0.04, 0.16, 0.04) +177: angle (-19.957, -39.249, -23.098) (-19.947, -39.241, -23.096) ( 0.05, 0.02, 0.01) +177: torsion ( -0.579, 1.308, -5.329) ( -0.579, 1.309, -5.324) ( 0.00, 0.06, 0.09) +177: oop ( -0.078, 0.279, -0.667) ( -0.078, 0.279, -0.667) ( 0.00, 0.00, 0.01) +177: vdw ( 17.836, -5.464, -11.173) ( 17.837, -5.464, -11.173) ( 0.00, 0.00, 0.00) +177: electro ( 0.668, 0.326, 0.469) ( 0.668, 0.326, 0.469) ( 0.00, 0.00, 0.00) 178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) 178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) 178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) @@ -34354,50 +34269,6 @@ 178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) -177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00) -177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00) -177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23) -177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02) -177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01) -177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52) -177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05) -177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00) -177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00) -177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14) -177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02) -177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00) -177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32) -177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05) -177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00) -177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00) -177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17) -177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01) -177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00) -177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27) -177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04) -177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00) -177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00) -177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13) -177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11) -177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01) -177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00) -177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00) -177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12) -177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31) -177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05) -177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00) -177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00) -177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14) -177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60) -177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09) -177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00) -177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00) 178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) 178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) 178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) @@ -34492,51 +34363,6 @@ 178: bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00) 178: angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00) 178: torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00) -177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12) -177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28) -177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02) -177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00) -177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00) -177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27) -177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48) -177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08) -177: torsion ( 0.291, -1.681, -0.670) ( 0.291, -1.681, -0.669) ( 0.00, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 28.060, 32.404, -3.626) ( 28.061, 32.404, -3.626) ( 0.00, 0.00, 0.00) -177: electro ( -0.078, -0.042, -0.027) ( -0.078, -0.042, -0.027) ( 0.00, 0.00, 0.00) -177: 26 (-12.718, 32.035, -17.139) (-12.693, 32.063, -17.112) ( 0.20, 0.09, 0.16) -177: bond ( 26.194, -4.992, -20.042) ( 26.211, -4.974, -20.024) ( 0.06, 0.36, 0.09) -177: angle (-34.739, 37.730, -1.113) (-34.730, 37.740, -1.104) ( 0.02, 0.03, 0.80) -177: torsion ( -1.357, 1.201, 3.532) ( -1.357, 1.201, 3.533) ( 0.00, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.664, -2.061, -0.071) ( -2.664, -2.061, -0.071) ( 0.01, 0.00, 0.00) -177: electro ( -0.152, 0.156, 0.554) ( -0.152, 0.156, 0.554) ( 0.00, 0.00, 0.00) -177: 27 (-21.880, -34.632, -0.479) (-21.853, -34.605, -0.453) ( 0.12, 0.08, 1.27) -177: bond (-14.761, -7.627, -1.929) (-14.743, -7.610, -1.910) ( 0.12, 0.23, 0.95) -177: angle (-11.619, -28.651, -4.838) (-11.610, -28.642, -4.830) ( 0.07, 0.03, 0.16) -177: torsion ( 0.246, -1.631, 2.532) ( 0.246, -1.631, 2.532) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.254, 3.276, 3.753) ( 4.254, 3.276, 3.753) ( 0.01, 0.00, 0.00) -177: electro ( -0.001, 0.001, 0.002) ( -0.001, 0.001, 0.002) ( 0.00, 0.00, 0.00) -177: 28 (-68.563, 7.677, 62.614) (-68.536, 7.704, 62.641) ( 0.04, 0.35, 0.04) -177: bond ( -6.862, 14.567, 27.689) ( -6.845, 14.586, 27.706) ( 0.25, 0.13, 0.06) -177: angle (-56.818, -9.228, 33.605) (-56.808, -9.219, 33.614) ( 0.02, 0.09, 0.03) -177: torsion ( -0.326, 6.423, 2.908) ( -0.326, 6.423, 2.908) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.961, -4.071, -1.336) ( -6.960, -4.071, -1.336) ( 0.01, 0.00, 0.00) -177: electro ( 2.404, -0.015, -0.252) ( 2.404, -0.015, -0.252) ( 0.00, 0.00, 0.00) -177: 29 ( 97.566, 39.234, 49.639) ( 97.592, 39.261, 49.667) ( 0.03, 0.07, 0.06) -177: bond ( 38.958, 1.760, -15.397) ( 38.975, 1.780, -15.379) ( 0.04, 1.10, 0.12) -177: angle ( 47.662, 38.092, 64.344) ( 47.671, 38.100, 64.354) ( 0.02, 0.02, 0.01) -177: torsion ( -0.571, -2.671, 1.376) ( -0.571, -2.671, 1.376) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.548, 2.593, 0.651) ( 11.548, 2.593, 0.651) ( 0.00, 0.00, 0.00) -177: electro ( -0.031, -0.541, -1.335) ( -0.031, -0.541, -1.335) ( 0.00, 0.00, 0.00) -177: 30 (-211.241, 2.375, -460.366) (-211.218, 2.392, -460.326) ( 0.01, 0.73, 0.01) -177: bond (-93.984, 105.320, -344.512) (-93.969, 105.332, -344.479) ( 0.02, 0.01, 0.01) -177: angle (-135.067, -96.566, -99.825) (-135.060, -96.561, -99.819) ( 0.01, 0.01, 0.01) 178: vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00) 178: electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00) 178: 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05) @@ -34777,6 +34603,50 @@ 178: torsion ( 0.008, -0.003, 0.019) ( 0.008, -0.003, 0.019) ( 0.00, 0.00, 0.00) 178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: 5 (-30.629, -6.041, 27.219) (-30.591, -6.009, 27.229) ( 0.12, 0.54, 0.04) +177: bond (-35.335, 32.570, 16.427) (-35.307, 32.594, 16.431) ( 0.08, 0.07, 0.02) +177: angle (-11.648, -7.912, -1.789) (-11.639, -7.904, -1.788) ( 0.07, 0.10, 0.06) +177: torsion ( 1.790, -7.107, 18.634) ( 1.790, -7.107, 18.639) ( 0.00, 0.01, 0.03) +177: oop ( 0.322, -1.081, 3.045) ( 0.322, -1.081, 3.045) ( 0.00, 0.01, 0.02) +177: vdw ( 13.738, -22.556, -8.840) ( 13.738, -22.555, -8.840) ( 0.00, 0.00, 0.00) +177: electro ( 0.504, 0.044, -0.258) ( 0.504, 0.044, -0.258) ( 0.00, 0.00, 0.00) +177: 6 ( 13.714, 4.272, -1.854) ( 13.751, 4.304, -1.844) ( 0.27, 0.77, 0.55) +177: bond ( 38.529, 26.713, 5.049) ( 38.558, 26.736, 5.053) ( 0.07, 0.09, 0.07) +177: angle ( -9.725, 0.549, 1.163) ( -9.716, 0.557, 1.164) ( 0.08, 0.45, 0.09) +177: torsion ( -0.017, 0.655, -0.559) ( -0.017, 0.656, -0.554) ( 0.00, 0.04, 0.28) +177: oop ( -0.037, 0.144, -0.360) ( -0.037, 0.145, -0.359) ( 0.00, 0.00, 0.03) +177: vdw (-15.307, -23.860, -6.973) (-15.307, -23.860, -6.973) ( 0.00, 0.00, 0.00) +177: electro ( 0.271, 0.070, -0.175) ( 0.271, 0.070, -0.175) ( 0.00, 0.00, 0.00) +177: 7 (155.062, 58.275, 140.792) (155.097, 58.294, 140.814) ( 0.02, 0.03, 0.02) +177: bond (123.692, 55.388, 93.502) (123.718, 55.400, 93.517) ( 0.02, 0.02, 0.02) +177: angle ( 50.368, 29.010, 24.472) ( 50.376, 29.016, 24.477) ( 0.02, 0.02, 0.02) +177: torsion ( -8.787, -46.879, 31.890) ( -8.786, -46.878, 31.891) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -5.248, 21.884, -9.351) ( -5.248, 21.885, -9.351) ( 0.00, 0.00, 0.00) +177: electro ( -4.963, -1.128, 0.280) ( -4.963, -1.128, 0.280) ( 0.00, 0.00, 0.00) +177: 8 (-55.997, 21.994, 41.099) (-55.960, 22.008, 41.133) ( 0.07, 0.07, 0.08) +177: bond (-124.586, -15.539, -11.759) (-124.560, -15.529, -11.729) ( 0.02, 0.06, 0.25) +177: angle ( 60.058, 66.972, 82.045) ( 60.068, 66.975, 82.050) ( 0.02, 0.00, 0.01) +177: torsion ( -3.015, -4.995, -33.899) ( -3.015, -4.994, -33.900) ( 0.00, 0.02, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 8.161, -23.778, 4.119) ( 8.161, -23.777, 4.119) ( 0.00, 0.00, 0.00) +177: electro ( 3.385, -0.667, 0.594) ( 3.385, -0.667, 0.594) ( 0.00, 0.00, 0.00) +177: 9 ( -4.626, -55.968, -86.986) ( -4.618, -55.961, -86.966) ( 0.17, 0.01, 0.02) +177: bond ( 33.790, -47.731, -90.141) ( 33.793, -47.725, -90.122) ( 0.01, 0.01, 0.02) +177: angle (-60.901, -11.446, -16.774) (-60.898, -11.446, -16.774) ( 0.01, 0.00, 0.00) +177: torsion ( -1.721, 40.864, -22.286) ( -1.721, 40.864, -22.286) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 29.386, -37.753, 45.421) ( 29.387, -37.752, 45.422) ( 0.00, 0.00, 0.00) +177: electro ( -5.180, 0.098, -3.207) ( -5.180, 0.098, -3.207) ( 0.00, 0.00, 0.00) +177: 10 (875.543, -1004.615, -67.954) (875.579, -1004.581, -67.945) ( 0.00, 0.00, 0.01) +177: bond (939.244, -991.164, -28.908) (939.277, -991.135, -28.901) ( 0.00, 0.00, 0.02) +177: angle (-69.172, -9.984, -73.622) (-69.169, -9.979, -73.620) ( 0.00, 0.05, 0.00) +177: torsion ( 3.542, -1.685, 33.660) ( 3.543, -1.685, 33.660) ( 0.00, 0.02, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.743, -1.844, 0.105) ( 1.743, -1.844, 0.105) ( 0.00, 0.01, 0.00) +177: electro ( 0.186, 0.063, 0.811) ( 0.186, 0.063, 0.811) ( 0.00, 0.00, 0.00) +177: 11 ( 23.100, -113.050, 57.542) ( 23.136, -113.014, 57.549) ( 0.15, 0.03, 0.01) +177: bond (-93.024, -80.287, 13.134) (-92.999, -80.260, 13.137) ( 0.03, 0.03, 0.03) 178: 4 (-440.935, 609.305, 1047.967) (-440.889, 609.350, 1048.009) ( 0.01, 0.01, 0.00) 178: bond (-426.503, 603.459, 1044.784) (-426.468, 603.492, 1044.815) ( 0.01, 0.01, 0.00) 178: angle ( -0.369, 0.367, -0.045) ( -0.358, 0.378, -0.034) ( 0.42, 0.40, 0.05) @@ -34822,6 +34692,189 @@ 178: 11 (221.224, 6.302, 3.343) (221.252, 6.307, 3.348) ( 0.01, 0.08, 0.13) 178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) 178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) +178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) +178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) +178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) +178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) +178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) +178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) +178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) +178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 12 # gradients +178: ok 13 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) +178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) +178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) +178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) +178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) +178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) +178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) +178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) +178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) +178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) +178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) +178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) +178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) +178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) +178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) +178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) +178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) +178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) +178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) +178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) +178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) +178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) +178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) +178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) +178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) +177: angle (110.080, -19.203, 59.248) (110.089, -19.195, 59.249) ( 0.01, 0.04, 0.00) +177: torsion ( 4.856, -8.992, -13.058) ( 4.856, -8.992, -13.056) ( 0.00, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.131, -4.357, -2.302) ( 2.131, -4.357, -2.302) ( 0.01, 0.00, 0.00) +177: electro ( -0.942, -0.210, 0.520) ( -0.942, -0.210, 0.520) ( 0.00, 0.00, 0.00) +177: 12 ( 15.143, -27.766, -22.308) ( 15.177, -27.732, -22.303) ( 0.23, 0.12, 0.02) +177: bond (-47.709, 41.747, -8.556) (-47.682, 41.771, -8.555) ( 0.06, 0.06, 0.01) +177: angle ( 61.470, -59.892, 6.134) ( 61.477, -59.882, 6.136) ( 0.01, 0.02, 0.03) +177: torsion ( 0.115, -3.935, -16.158) ( 0.115, -3.935, -16.156) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.791, -6.546, 1.962) ( -2.791, -6.546, 1.962) ( 0.00, 0.00, 0.00) +177: electro ( 4.059, 0.859, -5.691) ( 4.059, 0.859, -5.691) ( 0.00, 0.00, 0.00) +177: 13 (-1137.252, -377.437, -32.765) (-1137.216, -377.407, -32.759) ( 0.00, 0.01, 0.02) +177: bond (-1094.636, -401.172, -36.735) (-1094.607, -401.144, -36.730) ( 0.00, 0.01, 0.01) +177: angle (-12.380, 1.580, -0.589) (-12.374, 1.581, -0.589) ( 0.05, 0.08, 0.01) +177: torsion ( 0.047, 0.779, 1.225) ( 0.047, 0.779, 1.226) ( 0.00, 0.00, 0.10) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-29.960, 21.326, 3.138) (-29.959, 21.327, 3.138) ( 0.00, 0.00, 0.00) +177: electro ( -0.323, 0.049, 0.196) ( -0.323, 0.049, 0.196) ( 0.00, 0.00, 0.00) +177: 14 (260.439, 1601.601, 42.043) (260.471, 1601.637, 42.053) ( 0.01, 0.00, 0.03) +177: bond (272.029, 1597.553, 19.991) (272.058, 1597.589, 20.000) ( 0.01, 0.00, 0.05) +177: angle (-14.439, 2.075, 1.537) (-14.436, 2.075, 1.537) ( 0.02, 0.00, 0.00) +177: torsion ( 0.332, -0.786, 20.047) ( 0.332, -0.786, 20.048) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.662, 2.649, 0.254) ( 2.662, 2.649, 0.254) ( 0.01, 0.00, 0.00) +177: electro ( -0.146, 0.111, 0.214) ( -0.146, 0.111, 0.214) ( 0.00, 0.00, 0.00) +177: 15 ( 57.542, -120.911, -34.639) ( 57.578, -120.875, -34.632) ( 0.06, 0.03, 0.02) +177: bond ( 48.171, -80.391, -8.660) ( 48.199, -80.365, -8.659) ( 0.06, 0.03, 0.01) +177: angle ( 10.637, -59.373, -5.034) ( 10.644, -59.363, -5.034) ( 0.07, 0.02, 0.00) +177: torsion ( -2.988, -1.203, -22.337) ( -2.988, -1.203, -22.332) ( 0.00, 0.00, 0.02) +177: oop ( 0.011, -0.008, 0.152) ( 0.011, -0.008, 0.152) ( 0.00, 0.00, 0.00) +177: vdw ( 1.570, 20.372, 1.417) ( 1.570, 20.373, 1.417) ( 0.00, 0.00, 0.00) +177: electro ( 0.142, -0.309, -0.178) ( 0.142, -0.309, -0.178) ( 0.00, 0.00, 0.00) +177: 16 (-56.235, -50.392, 7.997) (-56.199, -50.355, 8.005) ( 0.06, 0.07, 0.09) +177: bond ( 12.036, -78.103, -10.446) ( 12.062, -78.076, -10.445) ( 0.22, 0.03, 0.01) +177: angle (-49.064, 17.676, 7.076) (-49.055, 17.684, 7.076) ( 0.02, 0.05, 0.00) +177: torsion ( 0.992, -0.564, 7.080) ( 0.992, -0.564, 7.085) ( 0.02, 0.01, 0.08) +177: oop ( 0.053, -0.039, 0.344) ( 0.053, -0.039, 0.345) ( 0.00, 0.00, 0.02) +177: vdw (-20.514, 10.870, 4.689) (-20.513, 10.870, 4.688) ( 0.00, 0.00, 0.00) +177: electro ( 0.261, -0.231, -0.745) ( 0.261, -0.231, -0.745) ( 0.00, 0.00, 0.00) +177: 17 ( 9.152, 29.790, 6.800) ( 9.187, 29.827, 6.808) ( 0.38, 0.13, 0.11) +177: bond ( 27.062, 61.293, 3.726) ( 27.088, 61.322, 3.727) ( 0.09, 0.05, 0.03) +177: angle ( 11.473, -19.158, -4.514) ( 11.482, -19.150, -4.513) ( 0.08, 0.04, 0.00) +177: torsion ( 0.986, -0.675, 6.162) ( 0.986, -0.675, 6.167) ( 0.01, 0.00, 0.09) +177: oop ( -0.012, 0.009, -0.074) ( -0.012, 0.009, -0.073) ( 0.00, 0.00, 0.01) +177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00) +177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00) +177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23) +177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02) +177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01) +177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52) +177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05) +177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00) +177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00) +177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14) +177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02) +177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00) +177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32) +177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05) +177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00) +177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00) +177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17) +177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01) +177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00) +177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27) +177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04) +177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00) +177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00) +177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13) +177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11) +177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01) +177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00) +177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00) +177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12) +177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31) +177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05) +177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00) +177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00) +177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14) +177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60) +177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09) +177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00) +177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00) +177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12) +177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28) +177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02) +177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00) +177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00) +177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27) +177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48) +177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08) +177: torsion ( 0.291, -1.681, -0.670) ( 0.291, -1.681, -0.669) ( 0.00, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 28.060, 32.404, -3.626) ( 28.061, 32.404, -3.626) ( 0.00, 0.00, 0.00) +177: electro ( -0.078, -0.042, -0.027) ( -0.078, -0.042, -0.027) ( 0.00, 0.00, 0.00) +177: 26 (-12.718, 32.035, -17.139) (-12.693, 32.063, -17.112) ( 0.20, 0.09, 0.16) +177: bond ( 26.194, -4.992, -20.042) ( 26.211, -4.974, -20.024) ( 0.06, 0.36, 0.09) +177: angle (-34.739, 37.730, -1.113) (-34.730, 37.740, -1.104) ( 0.02, 0.03, 0.80) +177: torsion ( -1.357, 1.201, 3.532) ( -1.357, 1.201, 3.533) ( 0.00, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.664, -2.061, -0.071) ( -2.664, -2.061, -0.071) ( 0.01, 0.00, 0.00) +177: electro ( -0.152, 0.156, 0.554) ( -0.152, 0.156, 0.554) ( 0.00, 0.00, 0.00) +177: 27 (-21.880, -34.632, -0.479) (-21.853, -34.605, -0.453) ( 0.12, 0.08, 1.27) +177: bond (-14.761, -7.627, -1.929) (-14.743, -7.610, -1.910) ( 0.12, 0.23, 0.95) +177: angle (-11.619, -28.651, -4.838) (-11.610, -28.642, -4.830) ( 0.07, 0.03, 0.16) +177: torsion ( 0.246, -1.631, 2.532) ( 0.246, -1.631, 2.532) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.254, 3.276, 3.753) ( 4.254, 3.276, 3.753) ( 0.01, 0.00, 0.00) +177: electro ( -0.001, 0.001, 0.002) ( -0.001, 0.001, 0.002) ( 0.00, 0.00, 0.00) +177: 28 (-68.563, 7.677, 62.614) (-68.536, 7.704, 62.641) ( 0.04, 0.35, 0.04) +177: bond ( -6.862, 14.567, 27.689) ( -6.845, 14.586, 27.706) ( 0.25, 0.13, 0.06) +177: angle (-56.818, -9.228, 33.605) (-56.808, -9.219, 33.614) ( 0.02, 0.09, 0.03) +177: torsion ( -0.326, 6.423, 2.908) ( -0.326, 6.423, 2.908) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.961, -4.071, -1.336) ( -6.960, -4.071, -1.336) ( 0.01, 0.00, 0.00) +177: electro ( 2.404, -0.015, -0.252) ( 2.404, -0.015, -0.252) ( 0.00, 0.00, 0.00) +177: 29 ( 97.566, 39.234, 49.639) ( 97.592, 39.261, 49.667) ( 0.03, 0.07, 0.06) +177: bond ( 38.958, 1.760, -15.397) ( 38.975, 1.780, -15.379) ( 0.04, 1.10, 0.12) +177: angle ( 47.662, 38.092, 64.344) ( 47.671, 38.100, 64.354) ( 0.02, 0.02, 0.01) +177: torsion ( -0.571, -2.671, 1.376) ( -0.571, -2.671, 1.376) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.548, 2.593, 0.651) ( 11.548, 2.593, 0.651) ( 0.00, 0.00, 0.00) +177: electro ( -0.031, -0.541, -1.335) ( -0.031, -0.541, -1.335) ( 0.00, 0.00, 0.00) +177: 30 (-211.241, 2.375, -460.366) (-211.218, 2.392, -460.326) ( 0.01, 0.73, 0.01) +177: bond (-93.984, 105.320, -344.512) (-93.969, 105.332, -344.479) ( 0.02, 0.01, 0.01) +177: angle (-135.067, -96.566, -99.825) (-135.060, -96.561, -99.819) ( 0.01, 0.01, 0.01) 177: torsion ( 3.176, -4.069, 1.071) ( 3.176, -4.069, 1.071) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.760, -1.588, -9.710) ( 11.761, -1.588, -9.710) ( 0.00, 0.00, 0.00) @@ -34867,6 +34920,50 @@ 177: torsion ( 0.205, -0.846, 2.500) ( 0.205, -0.846, 2.501) ( 0.00, 0.01, 0.05) 177: oop ( -0.015, 0.069, -0.201) ( -0.015, 0.069, -0.201) ( 0.00, 0.00, 0.00) 177: vdw ( -0.199, 0.358, 0.149) ( -0.199, 0.358, 0.149) ( 0.00, 0.00, 0.00) +178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) +178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) +178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) +178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) +178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) +178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) +178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) +178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) +178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) +178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) +178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) +178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) +178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) +178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) +178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) +178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) +178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) +178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) +178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) +178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) +178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) +178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) +178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) +178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) +178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) +178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) +178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) +178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) +178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) +178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) +178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) +178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) +178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) +178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) +178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) +178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) +178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) +178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) +178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) +178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) 177: electro ( 0.459, 0.237, 0.338) ( 0.459, 0.237, 0.338) ( 0.00, 0.00, 0.00) 177: 37 ( -2.211, -0.190, -2.679) ( -2.204, -0.179, -2.676) ( 0.31, 0.20, 0.09) 177: bond ( 0.399, 0.635, 0.185) ( 0.403, 0.645, 0.186) ( 0.15, 0.62, 0.02) @@ -34912,55 +35009,6 @@ 177: electro ( -0.741, 0.636, 1.477) ( -0.741, 0.636, 1.477) ( 0.00, 0.00, 0.00) 177: 43 ( -2.306, 1.427, 5.607) ( -2.294, 1.432, 5.609) ( 0.55, 0.36, 0.03) 177: bond ( -0.821, -0.350, 0.047) ( -0.809, -0.347, 0.047) ( 1.00, 0.08, 0.00) -178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) -178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) -178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) -178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) -178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) -178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) -178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) -178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 12 # gradients -178: ok 13 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) -178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) -178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) -178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) -178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) -178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) -178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) -178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) -178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) -178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) -178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) -178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) -178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) -178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) -178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) -178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) -178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) -178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) -178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) -178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) -178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) -178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) -178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) -178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) -178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) 177: angle ( -1.083, 2.567, 0.368) ( -1.083, 2.570, 0.368) ( 0.05, 0.11, 0.00) 177: torsion ( 0.510, -0.522, 4.938) ( 0.510, -0.522, 4.939) ( 0.00, 0.00, 0.03) 177: oop ( -0.007, 0.007, -0.067) ( -0.007, 0.007, -0.067) ( 0.00, 0.00, 0.00) @@ -35005,6 +35053,51 @@ 177: bond ( -1.510, 0.203, -5.553) ( -1.509, 0.203, -5.539) ( 0.07, 0.00, 0.24) 177: angle ( 5.932, -9.411, -1.962) ( 5.934, -9.409, -1.962) ( 0.04, 0.02, 0.01) 177: torsion ( 1.808, 3.507, -0.364) ( 1.808, 3.507, -0.364) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) +178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) +178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) +178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) +178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) +178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) +178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) +178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) +178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) +178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) +178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) +178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) +178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) +178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) +178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) +178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) +178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) +178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) +178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) +178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) +178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) +178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) +178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) +178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) +178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) +178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) +178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) +178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) +178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) +178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) +178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) +178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) +178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) +178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) +178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) +178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) +178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) +178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) +178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) +178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.168, 2.278, 2.124) ( -1.168, 2.278, 2.124) ( 0.00, 0.00, 0.00) 177: electro ( -0.210, -0.592, 0.251) ( -0.210, -0.592, 0.251) ( 0.00, 0.00, 0.00) @@ -35050,50 +35143,6 @@ 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.327, -6.987, 3.715) ( 2.327, -6.987, 3.715) ( 0.01, 0.00, 0.00) 177: electro ( 1.525, 0.449, 1.454) ( 1.525, 0.449, 1.454) ( 0.00, 0.00, 0.00) -178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) -178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) -178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) -178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) -178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) -178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) -178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) -178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) -178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) -178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) -178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) -178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) -178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) -178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) -178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) -178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) -178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) -178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) -178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) -178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) -178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) -178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) -178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) -178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) -178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) -178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) -178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) -178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) -178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) -178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) -178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) -178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) -178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) -178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) -178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) -178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) -178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) -178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) -178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) -178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) 177: 56 ( 3.908, 1.796, -13.266) ( 3.911, 1.802, -13.254) ( 0.08, 0.30, 0.09) 177: bond ( 0.874, 8.800, -15.941) ( 0.874, 8.804, -15.930) ( 0.01, 0.04, 0.07) 177: angle ( -5.575, -7.591, -4.500) ( -5.572, -7.589, -4.500) ( 0.04, 0.02, 0.01) @@ -35139,51 +35188,6 @@ 177: 62 (-13.552, 3.271, -1.933) (-13.548, 3.282, -1.929) ( 0.02, 0.35, 0.23) 177: bond ( -3.163, 10.307, -4.939) ( -3.162, 10.318, -4.937) ( 0.03, 0.10, 0.05) 177: angle ( -7.456, 1.314, 7.520) ( -7.454, 1.314, 7.522) ( 0.03, 0.04, 0.03) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) -178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) -178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) -178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) -178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) -178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) -178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) -178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) -178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) -178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) -178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) -178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) -178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) -178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) -178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) -178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) -178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) -178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) -178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) -178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) -178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) -178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) -178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) -178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) -178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) -178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) -178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) -178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) -178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) -178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) -178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) -178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) -178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) -178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) -178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) -178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) -178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) -178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) -178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) -178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) 177: torsion ( -2.471, -0.439, 0.665) ( -2.471, -0.439, 0.665) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.193, -8.816, -5.036) ( -1.193, -8.816, -5.036) ( 0.01, 0.00, 0.00) @@ -35499,6 +35503,96 @@ 178: 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01) 178: bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04) 178: angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00) +178: torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) +178: vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) +178: electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) +178: 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) +178: bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) +178: angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) +178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) +178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) +178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) +178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) +178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) +178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) +178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) +178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) +178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) +178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) +178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) +178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) +178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) +178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) +178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) +178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) +178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) +178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) +178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) +178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) +178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) +178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) +178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) +178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) +178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) +178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) +178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) +178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) +178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) +178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) +178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) +178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) +178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) +178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) +178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) +178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) +178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) +178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) +178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) +178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) +178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) +178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) +178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) +178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) +178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) +178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) +178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) +178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) +178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) +178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) +178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) +178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) +178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) +178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) +178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) +178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) +178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) +178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) +178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) +178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) +178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) +178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) +178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) +178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.121, -2.368, 1.004) ( 0.121, -2.368, 1.004) ( 0.00, 0.00, 0.00) @@ -35593,6 +35687,189 @@ 177: torsion ( -0.134, -0.078, 0.077) ( -0.131, -0.077, 0.078) ( 0.04, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-15.435, 11.087, 13.768) (-15.435, 11.087, 13.769) ( 0.00, 0.00, 0.00) +178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) +178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) +178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) +178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) +178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) +178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) +178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) +178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) +178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) +178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) +178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) +178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) +178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) +178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) +178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) +178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) +178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) +178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) +178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) +178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) +178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) +178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) +178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) +178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) +178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) +178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) +178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) +178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) +178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) +178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) +178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) +178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) +178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) +178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) +178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) +178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) +178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) +178: ok 14 # gradients +178: ok 15 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) +178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) +178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) +178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) +178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) +178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) +178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) +178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) +178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) +178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) +178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) +178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) +178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) +178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) +178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) +178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) +178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) +178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) +178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) +178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) +178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) +178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) +178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) +178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) +178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) +178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) +178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) +178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) +178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) +178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) +178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) +178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) +178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) +178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) +178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) +178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) +178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) +178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) +178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) +178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) +178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) +178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) +178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) +178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) +178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) +178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) +178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) +178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) +178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) +178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) +178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) +178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) +178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) +178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) +178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) +178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) +178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) +178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) +178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) +178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) +178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) +178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) +178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) +178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) +178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) +178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) +178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) +178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) +178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) +178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) +178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) +178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) +178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) +178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) +178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) +178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) +178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) +178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) +178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) +178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) +178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) +178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) +178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) +178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) +178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) +178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) +178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) +178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) +178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) +178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) +178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) +178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) +178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) +178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) +178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) +178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) +178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) +178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) +178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) +178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) +178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) +178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) +178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) +178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) +178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) +178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) +178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) +178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) +178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 11 ( 45.542, -280.461, 79.113) ( 45.561, -280.423, 79.148) ( 0.04, 0.01, 0.04) 177: bond ( 61.024, -269.822, 65.096) ( 61.035, -269.793, 65.121) ( 0.02, 0.01, 0.04) @@ -35637,51 +35914,6 @@ 177: vdw (-20.602, -11.189, -0.001) (-20.601, -11.189, -0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 17 (127.701, -175.256, -201.805) (127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01) -178: torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) -178: vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) -178: electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) -178: 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) -178: bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) -178: angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) -178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) -178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) -178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) -178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) -178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) -178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) -178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) -178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) -178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) -178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) -178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) -178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) -178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) -178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) -178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) -178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) -178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) -178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) -178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) -178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) -178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) -178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) -178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) -178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) -178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) -178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) -178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) -178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) -178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) -178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) -178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) -178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) -178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) -178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: bond (105.488, -167.895, -204.493) (105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01) 177: angle ( 0.023, -0.434, 0.081) ( 0.030, -0.425, 0.086) ( 0.02, 0.38, 0.04) 177: torsion ( -0.075, -0.062, -0.086) ( -0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02) @@ -35771,51 +36003,6 @@ 177: torsion ( 0.077, 0.128, 0.076) ( 0.078, 0.131, 0.077) ( 0.01, 0.04, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 13.768, 15.435, -11.087) ( 13.769, 15.435, -11.087) ( 0.00, 0.00, 0.00) -178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) -178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) -178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) -178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) -178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) -178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) -178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) -178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) -178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) -178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) -178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) -178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) -178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) -178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) -178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) -178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) -178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) -178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) -178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) -178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) -178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) -178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) -178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) -178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) -178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) -178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) -178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) -178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) -178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) -178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) -178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 30 (251.973, 153.584, -0.039) (252.014, 153.597, 0.000) ( 0.02, 0.01, 0.15) 177: bond (231.339, 164.441, -0.027) (231.370, 164.446, 0.000) ( 0.01, 0.00, 0.07) @@ -35949,99 +36136,54 @@ 177: torsion ( -0.095, -0.001, 0.027) ( -0.091, 0.000, 0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.189, -0.001, -20.602) ( 11.189, 0.000, -20.601) ( 0.00, 0.00, 0.00) -178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) -178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) -178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) -178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) -178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) -178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) -178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) -178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) -178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) -178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) -178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) -178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) -178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) -178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) -178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) -178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) -178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) -178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) +178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) +178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) +178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) +178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) +178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) -178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) -178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) -178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) -178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) +178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) +178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) +178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) +178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) -178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) -178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) -178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) -178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) +178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) +178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) +178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) +178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) +178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) -178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) -178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) -178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) -178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) -178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) -178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) -178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) -178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) -178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) -178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) -178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) -178: ok 14 # gradients -178: ok 15 # energy +178: ok 16 # gradients +178: ok 17 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- -178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) -178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) -178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) -178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) -178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) -178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) -178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) -178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) -178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) -178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) -178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) -178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) -178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) -178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) -178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) -178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) -178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) +178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) +178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) -178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) -178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) -178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) -178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) +178: 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) +178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) -178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) -178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) -178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) -178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) -178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) -178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) -178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) -178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) -178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) -178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) +178: 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) +178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) +178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 49 ( 79.113, 45.542, 280.385) ( 79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, 61.024, 269.764) ( 65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) @@ -36087,96 +36229,51 @@ 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 55 (127.701, 175.179, 201.756) (127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01) 177: bond (105.488, 167.839, 204.461) (105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01) +178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) -178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) -178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) -178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) -178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) -178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) -178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) -178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) -178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) -178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) -178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) -178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) -178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) -178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) -178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) -178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) -178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) -178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) -178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) -178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) -178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) -178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) -178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) +178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) +178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) -178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) -178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) -178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) -178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) +178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) +178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) -178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) -178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) -178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) -178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) -178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) -178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) -178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) -178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) -178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) -178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) -178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) -178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) -178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) -178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) -178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) +178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) +178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) -178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) -178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) -178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) -178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) -178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) -178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) -178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) -178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) -178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) -178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) -178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) -178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) -178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) -178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) -178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) -178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) -178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) -178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) -178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) -178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) -178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) -178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) -178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) -178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) -178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) -178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) -178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) -178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) +178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) +178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) -178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) -178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) -178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) -178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) +178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) +178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) -178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) -178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) -178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) -178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) +178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) +178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) +178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) 177: angle ( 0.023, 0.417, -0.092) ( 0.030, 0.425, -0.086) ( 0.02, 0.36, 0.05) 177: torsion ( -0.075, 0.059, 0.081) ( -0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -36315,6 +36412,50 @@ 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 25.611, -18.535, 0.028) ( 25.611, -18.535, 0.028) ( 0.00, 0.00, 0.00) 177: electro ( -0.336, 0.160, 0.000) ( -0.336, 0.160, 0.000) ( 0.00, 0.00, 0.00) +178: bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02) +178: torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52) +178: torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37) +178: torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50) +178: torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) +178: angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, 0.000) ( 0.09, 0.11, 0.01) +178: torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06) +178: torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02) +178: torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38) 177: 14 ( -5.268, 4.089, -1.753) ( -5.240, 4.116, -1.727) ( 0.55, 0.68, 1.47) 177: bond ( 18.838, -35.431, -0.855) ( 18.857, -35.412, -0.837) ( 0.10, 0.05, 1.61) 177: angle ( -2.977, 9.335, -1.958) ( -2.968, 9.344, -1.951) ( 0.30, 0.09, 0.34) @@ -36408,6 +36549,50 @@ 177: electro ( -0.109, -0.093, 0.043) ( -0.109, -0.093, 0.043) ( 0.00, 0.00, 0.00) 177: 2 (-63.836, 37.192, 9.403) (-63.808, 37.218, 9.429) ( 0.04, 0.07, 0.28) 177: bond (-19.887, 31.641, -3.832) (-19.869, 31.659, -3.814) ( 0.09, 0.06, 0.46) +178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) +178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) +178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) +178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) +178: angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) +178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) +178: vdw ( -0.499, -0.000, 4.757) ( -0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) +178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) +178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) +178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) +178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) 177: angle (-21.218, 1.942, 26.416) (-21.210, 1.950, 26.425) ( 0.04, 0.44, 0.03) 177: torsion ( -4.470, 2.457, 2.254) ( -4.470, 2.457, 2.255) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -36454,53 +36639,50 @@ 177: torsion ( -2.011, -0.575, 3.948) ( -2.011, -0.575, 3.948) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) -178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) -178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) -178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) -178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) +178: 27 (552.444, 341.770, 475.989) (552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, 337.686, 473.237) (551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, 0.027, 0.489) ( -0.101, 0.035, 0.499) ( 0.07, 0.02, 0.50) +178: torsion ( 0.045, -0.041, 0.033) ( 0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, 4.099, 2.230) ( 1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) -178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) -178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) -178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) +178: 28 (-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) +178: angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) +178: torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) -178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) -178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) -178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) -178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) +178: 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) +178: torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 16 # gradients -178: ok 17 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) -178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) +178: 30 (681.819, 423.048, -0.090) (681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (677.006, 423.212, -0.078) (677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) +178: angle ( 0.072, 0.287, -0.011) ( 0.082, 0.291, 0.000) ( 0.07, 0.11, 0.01) +178: torsion ( -0.016, 0.048, -0.001) ( -0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( 4.757, -0.499, -0.000) ( 4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) -178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) +178: 31 (423.048, -0.090, -682.022) (423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) +178: bond (423.212, -0.078, -677.189) (423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) +178: angle ( 0.287, -0.011, -0.091) ( 0.291, 0.000, -0.082) ( 0.11, 0.01, 0.09) +178: torsion ( 0.048, -0.001, 0.015) ( 0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) +178: vdw ( -0.499, -0.000, -4.757) ( -0.499, -0.000, -4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) -178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) +178: 32 (-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) +178: torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) -178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) +178: 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, -0.445) ( 0.22, 0.07, 0.38) +178: torsion ( -0.044, 0.071, -0.043) ( -0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, 1.878, 3.603) ( -2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 34 (681.819, -423.091, -0.090) (681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (677.006, -423.243, -0.078) (677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) 177: vdw ( 13.550, -13.548, -1.907) ( 13.551, -13.547, -1.907) ( 0.00, 0.00, 0.01) 177: electro ( -0.006, 0.221, 0.027) ( -0.006, 0.221, 0.027) ( 0.00, 0.00, 0.00) 177: 9 ( 9.873, 27.136, -47.477) ( 9.901, 27.163, -47.450) ( 0.29, 0.10, 0.06) @@ -36546,51 +36728,50 @@ 177: vdw ( 3.027, 9.584, 2.523) ( 3.027, 9.584, 2.523) ( 0.00, 0.00, 0.01) 177: electro ( 0.015, -0.080, -0.207) ( 0.015, -0.080, -0.207) ( 0.00, 0.00, 0.00) 177: 15 (-39.902, 19.803, -0.379) (-39.875, 19.830, -0.353) ( 0.07, 0.14, 0.99) -178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) -178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) +178: angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) +178: torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) -178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) +178: 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) +178: torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) -178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) +178: 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) +178: torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) -178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) +178: 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) +178: bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) +178: angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) +178: torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) +178: vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) -178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) +178: 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) +178: torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) -178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) +178: 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) +178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) -178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) +178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) +178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) +178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) +178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) 177: bond ( 3.025, -78.820, 25.958) ( 3.043, -78.802, 25.977) ( 0.59, 0.02, 0.07) 177: angle (-49.068, 110.969, -36.714) (-49.060, 110.978, -36.707) ( 0.02, 0.01, 0.02) 177: torsion ( -1.503, 1.058, -0.774) ( -1.503, 1.059, -0.774) ( 0.01, 0.01, 0.02) @@ -36635,6 +36816,50 @@ 177: 21 ( 50.906, -23.098, -16.714) ( 50.934, -23.072, -16.686) ( 0.06, 0.11, 0.17) 177: bond (114.995, -1.709, -14.139) (115.014, -1.693, -14.122) ( 0.02, 0.96, 0.12) 177: angle (-67.309, -23.081, -4.995) (-67.299, -23.072, -4.984) ( 0.01, 0.04, 0.20) +178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) +178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) +178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) +178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) +178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) +178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) +178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) +178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 48 (-423.091, -0.090, -682.022) (-423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) +178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) +178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) +178: torsion ( -0.052, -0.001, 0.015) ( -0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) +178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: torsion ( -2.620, -2.152, 2.914) ( -2.620, -2.152, 2.915) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.715, 3.885, -0.499) ( 5.715, 3.886, -0.499) ( 0.00, 0.00, 0.00) @@ -36680,50 +36905,50 @@ 177: torsion ( -0.358, -1.930, 0.806) ( -0.357, -1.930, 0.806) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.096, 4.534, 18.317) ( -5.096, 4.534, 18.318) ( 0.01, 0.01, 0.00) -178: bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02) -178: torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) +178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) +178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52) -178: torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) +178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) +178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) +178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37) -178: torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) +178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) +178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50) -178: torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) +178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) +178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, 0.000) ( 0.09, 0.11, 0.01) -178: torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) +178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) +178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06) -178: torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) +178: 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) +178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02) -178: torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) +178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) +178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38) +178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) 177: electro ( 0.128, -0.069, -0.547) ( 0.128, -0.069, -0.547) ( 0.00, 0.00, 0.00) 177: 28 ( 8.497, -0.257, -5.188) ( 8.512, -0.251, -5.172) ( 0.18, 0.15, 0.31) 177: bond ( 14.780, 7.587, 0.109) ( 14.794, 7.591, 0.120) ( 0.09, 0.05, 0.12) @@ -36769,50 +36994,55 @@ 177: electro ( 0.054, 0.239, 0.301) ( 0.054, 0.239, 0.301) ( 0.00, 0.00, 0.00) 177: 34 ( 17.221, -5.670, -5.070) ( 17.226, -5.666, -5.060) ( 0.03, 0.08, 0.20) 177: bond ( 6.265, -5.629, -11.470) ( 6.267, -5.627, -11.461) ( 0.04, 0.04, 0.08) -178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) +178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) +178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) -178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) +178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) +178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) -178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) +178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) +178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) -178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) -178: angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) -178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) -178: vdw ( -0.499, -0.000, 4.757) ( -0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) +178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) +178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) -178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) +178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) +178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) -178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) +178: ok 18 # gradients +178: ok 19 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) +178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) +178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) +178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) +178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) -178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) +178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) +178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) +178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) +178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) +178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) -178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) +178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) +178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) 177: angle ( 19.085, -3.007, 11.912) ( 19.087, -3.005, 11.913) ( 0.01, 0.07, 0.01) 177: torsion ( 3.429, -0.923, 2.328) ( 3.429, -0.923, 2.328) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -36858,51 +37088,144 @@ 177: angle ( 4.852, 4.160, -1.680) ( 4.853, 4.163, -1.679) ( 0.03, 0.06, 0.04) 177: torsion ( 2.807, 2.075, -1.093) ( 2.807, 2.075, -1.093) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) +178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) +178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (552.444, 341.770, 475.989) (552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, 337.686, 473.237) (551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, 0.027, 0.489) ( -0.101, 0.035, 0.499) ( 0.07, 0.02, 0.50) -178: torsion ( 0.045, -0.041, 0.033) ( 0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, 4.099, 2.230) ( 1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) +178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) +178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) +178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) +178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) +178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) -178: torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) +178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) +178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) +178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) +178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) +178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) -178: torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) +178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) +178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) +178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) +178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) +178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (681.819, 423.048, -0.090) (681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (677.006, 423.212, -0.078) (677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( 0.072, 0.287, -0.011) ( 0.082, 0.291, 0.000) ( 0.07, 0.11, 0.01) -178: torsion ( -0.016, 0.048, -0.001) ( -0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( 4.757, -0.499, -0.000) ( 4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) +178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) +178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) +178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) +178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) +178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (423.048, -0.090, -682.022) (423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) -178: bond (423.212, -0.078, -677.189) (423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) -178: angle ( 0.287, -0.011, -0.091) ( 0.291, 0.000, -0.082) ( 0.11, 0.01, 0.09) -178: torsion ( 0.048, -0.001, 0.015) ( 0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) -178: vdw ( -0.499, -0.000, -4.757) ( -0.499, -0.000, -4.757) ( 0.00, 0.00, 0.00) +178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) +178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) +178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) +178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) +178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 (-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) -178: torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) +178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) +178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) +178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) +178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) +178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, -0.445) ( 0.22, 0.07, 0.38) -178: torsion ( -0.044, 0.071, -0.043) ( -0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, 1.878, 3.603) ( -2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) +178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) +178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) +178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) +178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) +178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 (681.819, -423.091, -0.090) (681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (677.006, -423.243, -0.078) (677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) +178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) +178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) +178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) +178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) +178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) +178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) +178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) +178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) +178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) +178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) +178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) +178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) +178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) +178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) +178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) +178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) +178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) +178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) +178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) +178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) +178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) +178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) +178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) +178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) +178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) +178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) +178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) +178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) +178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) +178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) +178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) +178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) +178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) +178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) +178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) +178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) +178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) +178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) +178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 20 # gradients +178: ok 21 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) 177: vdw ( -0.707, -3.828, 0.904) ( -0.707, -3.828, 0.904) ( 0.00, 0.00, 0.00) 177: electro ( 0.110, 0.099, 0.061) ( 0.110, 0.099, 0.061) ( 0.00, 0.00, 0.00) 177: 41 ( -2.273, 10.453, 6.209) ( -2.268, 10.457, 6.219) ( 0.24, 0.04, 0.16) @@ -36947,6 +37270,51 @@ 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 7.029, -13.585, -2.478) ( 7.029, -13.584, -2.478) ( 0.00, 0.01, 0.00) 177: electro ( 0.060, -0.066, -0.093) ( 0.060, -0.066, -0.093) ( 0.00, 0.00, 0.00) +178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) +178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) +178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) +178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) +178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) +178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) +178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) +178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) +178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) +178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) +178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) +178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) +178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) +178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) +178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) +178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) +178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) +178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) +178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) +178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) +178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) +178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) +178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) +178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) +178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) +178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) +178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) +178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) +178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) +178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) +178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) +178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) +178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) 177: 47 ( 12.368, -4.506, -9.860) ( 12.376, -4.499, -9.853) ( 0.06, 0.14, 0.07) 177: bond ( 3.308, -3.151, -3.452) ( 3.313, -3.147, -3.447) ( 0.14, 0.14, 0.15) 177: angle ( -8.806, -11.034, 1.609) ( -8.804, -11.032, 1.611) ( 0.02, 0.02, 0.09) @@ -36992,50 +37360,6 @@ 177: 53 ( -6.772, 4.115, 19.114) ( -6.767, 4.123, 19.121) ( 0.07, 0.20, 0.04) 177: bond ( -7.768, 13.770, 12.651) ( -7.765, 13.777, 12.656) ( 0.03, 0.05, 0.04) 177: angle ( -6.357, -8.669, 5.534) ( -6.355, -8.668, 5.535) ( 0.03, 0.02, 0.02) -178: angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) -178: torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) -178: torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) -178: torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) -178: bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) -178: angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) -178: torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) -178: vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) -178: torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) -178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) -178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) -178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) 177: torsion ( 3.944, 1.224, 1.087) ( 3.944, 1.224, 1.087) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.332, -2.032, -0.117) ( 3.332, -2.032, -0.117) ( 0.00, 0.01, 0.00) @@ -37081,50 +37405,51 @@ 177: torsion ( -0.575, 0.888, 1.138) ( -0.575, 0.888, 1.138) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.404, -0.292, 0.487) ( 5.404, -0.292, 0.487) ( 0.00, 0.00, 0.00) -178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) +178: vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) -178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) +178: 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) +178: bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) +178: angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) +178: torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) +178: vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) -178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) +178: 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) +178: bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) +178: angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) +178: torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) +178: vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) -178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) +178: 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) +178: bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) +178: angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) +178: torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) +178: vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) -178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) +178: 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) +178: bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) +178: angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) +178: torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) +178: vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) -178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) +178: 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) +178: bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) +178: angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) +178: torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) +178: vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) -178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) +178: 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) +178: bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) +178: angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) +178: torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) +178: vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 (-423.091, -0.090, -682.022) (-423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) -178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) -178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) -178: torsion ( -0.052, -0.001, 0.015) ( -0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) -178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) +178: 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) +178: bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) +178: angle (-91.970, 175.343, -54.362) (-91.959, 175.356, -54.354) ( 0.01, 0.01, 0.01) +178: torsion ( -3.370, 1.693, -3.891) ( -3.369, 1.694, -3.891) ( 0.01, 0.02, 0.02) +178: vdw ( 3.466, -6.740, 4.370) ( 3.466, -6.740, 4.370) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( 51.385, -21.587, 21.356) ( 51.434, -21.539, 21.402) ( 0.10, 0.22, 0.21) 177: electro ( 0.171, 0.023, 0.023) ( 0.171, 0.023, 0.023) ( 0.00, 0.00, 0.00) 177: 60 ( -3.589, -9.768, -9.617) ( -3.587, -9.766, -9.603) ( 0.07, 0.02, 0.14) 177: bond ( 0.325, -1.894, -13.079) ( 0.325, -1.894, -13.065) ( 0.00, 0.02, 0.11) @@ -37170,6 +37495,50 @@ 177: electro ( 0.017, -0.008, -0.136) ( 0.017, -0.008, -0.136) ( 0.00, 0.00, 0.00) 177: 66 ( -9.115, -9.006, -1.471) ( -9.113, -8.992, -1.468) ( 0.03, 0.15, 0.18) 177: bond ( -0.323, -2.331, -0.063) ( -0.323, -2.317, -0.063) ( 0.01, 0.59, 0.00) +178: bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) +178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) +178: torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) +178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) +178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) +178: angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) +178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) +178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) +178: bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) +178: angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) +178: torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) +178: vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) +178: bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) +178: angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) +178: torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) +178: vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) +178: bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) +178: angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) +178: torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) +178: vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) +178: bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) +178: angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) +178: torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) +178: vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) +178: bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) +178: angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) +178: torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) +178: vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) +178: bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) +178: angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) 177: angle ( 11.074, -1.131, -15.051) ( 11.076, -1.131, -15.049) ( 0.02, 0.00, 0.02) 177: torsion ( -2.233, 0.331, -0.749) ( -2.233, 0.331, -0.749) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -37214,144 +37583,96 @@ 177: bond ( -5.252, 1.505, -5.857) ( -5.246, 1.506, -5.849) ( 0.12, 0.04, 0.13) 177: angle ( 16.316, -1.564, -15.037) ( 16.317, -1.562, -15.036) ( 0.01, 0.13, 0.01) 177: torsion ( 0.522, 0.865, -0.245) ( 0.522, 0.865, -0.245) ( 0.00, 0.00, 0.00) -178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) -178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) -178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) -178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) -178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) -178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) -178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) -178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) -178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) +178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) +178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) -178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) +178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) +178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) +178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) +178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) +178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) -178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) +178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) +178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) +178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) +178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) +178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) -178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) +178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) +178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) +178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) +178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) +178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) -178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) +178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) +178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) +178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) +178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) +178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 18 # gradients -178: ok 19 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) -178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) -178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) -178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) -178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) +178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) +178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) +178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) +178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) +178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) +178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) +178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) +178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) +178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) +178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) +178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) -178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) -178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) -178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) -178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) +178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) +178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) +178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) +178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) +178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) -178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) -178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) -178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) -178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) +178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) +178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) +178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) +178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) +178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) -178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) -178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) -178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) -178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) +178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) +178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) +178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) +178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) +178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) -178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) -178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) -178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) -178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) +178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) +178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) +178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) +178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) +178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) -178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) -178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) -178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) -178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) +178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) +178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) +178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) +178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) +178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) -178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) -178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) -178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) -178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) +178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) +178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) +178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) +178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) +178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) -178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) -178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) -178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) -178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) +178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) +178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) +178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) +178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) +178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) -178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) -178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) -178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) -178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) +178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) +178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) +178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) +178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) +178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) -178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) -178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) -178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) -178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) +178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) +178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) +178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.285, 2.813, 9.371) (-14.285, 2.813, 9.371) ( 0.00, 0.00, 0.00) 177: electro ( -0.017, -0.168, -0.111) ( -0.017, -0.168, -0.111) ( 0.00, 0.00, 0.00) @@ -37401,50 +37722,6 @@ 177: bond ( 3.149, 11.268, -3.764) ( 3.171, 11.298, -3.757) ( 0.73, 0.27, 0.19) 177: angle ( 6.039, -82.872, 35.774) ( 6.047, -82.864, 35.776) ( 0.14, 0.01, 0.01) 177: torsion ( 2.826, -1.640, -8.348) ( 2.826, -1.640, -8.344) ( 0.01, 0.05, 0.04) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) -178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) -178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) -178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) -178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) -178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) -178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) -178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) -178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) -178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) -178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) -178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) -178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) -178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) -178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) -178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) -178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) -178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) -178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) -178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) -178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) -178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) -178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) -178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) -178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.918, -17.675, 7.022) ( 0.919, -17.674, 7.022) ( 0.01, 0.00, 0.00) 177: electro ( -3.288, 2.621, -1.988) ( -3.288, 2.621, -1.988) ( 0.00, 0.00, 0.00) @@ -37534,55 +37811,50 @@ 177: electro ( -2.654, 5.299, -4.017) ( -2.654, 5.299, -4.017) ( 0.00, 0.00, 0.00) 177: 17 (-59.217, 68.094, 99.158) (-59.200, 68.131, 99.189) ( 0.03, 0.05, 0.03) 177: bond (-14.572, 8.759, 35.421) (-14.563, 8.786, 35.442) ( 0.06, 0.31, 0.06) -178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) -178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) -178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) -178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) +178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) +178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) -178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) -178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) +178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) +178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) +178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) +178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) +178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) +178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) +178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) +178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) +178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) +178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) +178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) -178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) -178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) +178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) +178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) +178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) +178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) +178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) -178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) -178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) +178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) +178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) +178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) +178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) +178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) -178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) -178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) +178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) +178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) +178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) +178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) +178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) -178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) -178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) +178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) +178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) +178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) +178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) +178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 20 # gradients -178: ok 21 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) +178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) +178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) +178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) +178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) +178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) 177: angle (-30.431, 50.753, 66.157) (-30.424, 50.763, 66.167) ( 0.02, 0.02, 0.01) 177: torsion ( 0.561, -2.636, 2.948) ( 0.561, -2.636, 2.949) ( 0.02, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -37762,51 +38034,51 @@ 177: torsion ( -0.764, 3.743, -0.144) ( -0.764, 3.743, -0.144) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.037, -0.220, -0.845) ( 0.037, -0.220, -0.844) ( 0.00, 0.00, 0.00) -178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) -178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) -178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) -178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) -178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) -178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) -178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) -178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) +178: 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24) +178: bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23) +178: angle ( -3.762, 9.525, -3.770) ( -3.759, 9.528, -3.769) ( 0.07, 0.03, 0.01) +178: torsion ( 2.060, -14.244, 5.167) ( 2.060, -14.244, 5.167) ( 0.00, 0.00, 0.00) +178: vdw ( 8.527, -9.343, -1.534) ( 8.528, -9.342, -1.534) ( 0.01, 0.01, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) -178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) -178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) -178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) -178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) +178: 47 ( 14.909, 24.069, -0.998) ( 14.921, 24.080, -0.985) ( 0.08, 0.04, 1.22) +178: bond (-19.186, 18.209, 19.946) (-19.177, 18.217, 19.955) ( 0.05, 0.05, 0.05) +178: angle (-10.140, -12.273, 1.458) (-10.138, -12.271, 1.460) ( 0.02, 0.02, 0.11) +178: torsion ( 1.713, -3.616, 4.947) ( 1.713, -3.616, 4.947) ( 0.00, 0.00, 0.00) +178: vdw ( 42.522, 21.749, -27.348) ( 42.523, 21.749, -27.347) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) -178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) -178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) -178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) -178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) +178: 48 ( 0.271, -6.369, -45.452) ( 0.284, -6.356, -45.443) ( 0.33, 0.21, 0.02) +178: bond ( 15.320, -16.319, -12.372) ( 15.330, -16.308, -12.365) ( 0.06, 0.07, 0.05) +178: angle ( -6.821, 10.229, -21.950) ( -6.819, 10.231, -21.947) ( 0.03, 0.02, 0.01) +178: torsion ( -4.990, 5.362, -13.259) ( -4.990, 5.362, -13.259) ( 0.00, 0.00, 0.00) +178: vdw ( -3.237, -5.641, 2.128) ( -3.237, -5.641, 2.128) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) -178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) -178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) -178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) -178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) +178: 49 ( 1.829, 5.218, 10.089) ( 1.832, 5.223, 10.115) ( 0.19, 0.10, 0.26) +178: bond ( 0.604, -2.066, 9.001) ( 0.604, -2.065, 9.027) ( 0.00, 0.06, 0.29) +178: angle (-16.609, 6.716, 2.648) (-16.606, 6.719, 2.648) ( 0.02, 0.05, 0.01) +178: torsion ( 8.906, -7.026, -2.203) ( 8.906, -7.026, -2.203) ( 0.00, 0.00, 0.00) +178: vdw ( 8.928, 7.594, 0.643) ( 8.928, 7.595, 0.643) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) -178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) -178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) -178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) -178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) -178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) -178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) -178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) -178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) -178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) -178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) +178: 50 (-11.640, 3.698, 15.971) (-11.634, 3.710, 15.987) ( 0.06, 0.32, 0.10) +178: bond ( -5.694, 8.448, 10.662) ( -5.690, 8.457, 10.677) ( 0.07, 0.11, 0.14) +178: angle ( 7.408, -8.795, 10.912) ( 7.411, -8.792, 10.914) ( 0.03, 0.02, 0.02) +178: torsion ( -7.136, 5.355, -8.045) ( -7.136, 5.355, -8.045) ( 0.00, 0.00, 0.00) +178: vdw ( -6.219, -1.310, 2.441) ( -6.218, -1.310, 2.441) ( 0.00, 0.03, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) -178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) -178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) -178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) +178: 51 ( 66.926, 4.468, -23.568) ( 66.934, 4.475, -23.545) ( 0.01, 0.16, 0.10) +178: bond (-15.111, 19.836, -44.913) (-15.108, 19.840, -44.892) ( 0.01, 0.02, 0.05) +178: angle (-11.684, -27.275, -8.122) (-11.681, -27.272, -8.122) ( 0.02, 0.01, 0.01) +178: torsion ( 8.855, -9.794, -7.309) ( 8.855, -9.794, -7.309) ( 0.00, 0.00, 0.00) +178: vdw ( 84.866, 21.701, 36.777) ( 84.869, 21.701, 36.777) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 52 (-18.901, 20.130, 41.937) (-18.895, 20.135, 41.961) ( 0.03, 0.02, 0.06) +178: bond ( 8.042, -5.998, 22.303) ( 8.045, -5.996, 22.326) ( 0.04, 0.03, 0.10) +178: angle (-15.750, 30.338, 13.823) (-15.747, 30.341, 13.824) ( 0.02, 0.01, 0.00) +178: torsion ( -8.777, 2.120, 3.732) ( -8.777, 2.120, 3.732) ( 0.00, 0.01, 0.00) +178: vdw ( -2.416, -6.330, 2.079) ( -2.416, -6.330, 2.079) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11) +178: bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38) 177: electro ( 0.217, 0.873, -1.452) ( 0.217, 0.873, -1.452) ( 0.00, 0.00, 0.00) 177: ok 24 # gradients 177: ok 25 # energy @@ -38035,51 +38307,51 @@ 177: 32 (-25.368, -58.445, -4.168) (-25.360, -58.428, -4.159) ( 0.03, 0.03, 0.21) 177: bond (-37.897, -54.343, -32.702) (-37.889, -54.328, -32.697) ( 0.02, 0.03, 0.02) 177: angle ( -0.340, 0.990, -1.257) ( -0.340, 0.992, -1.254) ( 0.01, 0.15, 0.18) -178: vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) -178: bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) -178: angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) -178: torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) -178: vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) +178: angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02) +178: torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00) +178: vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) -178: bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) -178: angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) -178: torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) -178: vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) +178: 54 (-15.234, -2.793, -16.466) (-15.230, -2.789, -16.439) ( 0.02, 0.13, 0.17) +178: bond ( 0.489, -0.125, -5.592) ( 0.489, -0.125, -5.564) ( 0.01, 0.00, 0.49) +178: angle ( -0.277, -2.344, 0.028) ( -0.274, -2.342, 0.028) ( 0.07, 0.12, 0.00) +178: torsion (-15.165, -2.831, -1.270) (-15.165, -2.831, -1.270) ( 0.00, 0.01, 0.00) +178: vdw ( -0.280, 2.507, -9.633) ( -0.280, 2.508, -9.633) ( 0.00, 0.02, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) -178: bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) -178: angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) -178: torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) -178: vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) +178: 55 (-35.014, -23.448, -13.773) (-34.988, -23.444, -13.767) ( 0.07, 0.02, 0.04) +178: bond (-42.421, -3.708, -12.496) (-42.395, -3.708, -12.494) ( 0.06, 0.00, 0.02) +178: angle ( 2.620, -44.077, 4.186) ( 2.620, -44.074, 4.190) ( 0.01, 0.01, 0.09) +178: torsion ( 1.119, 1.922, -4.368) ( 1.119, 1.922, -4.368) ( 0.00, 0.00, 0.00) +178: vdw ( 3.668, 22.415, -1.095) ( 3.668, 22.416, -1.095) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) -178: bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) -178: angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) -178: torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) -178: vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) +178: 56 ( -5.812, -27.433, 37.928) ( -5.808, -27.429, 37.955) ( 0.07, 0.02, 0.07) +178: bond ( 0.956, 6.372, 29.517) ( 0.956, 6.373, 29.544) ( 0.01, 0.02, 0.09) +178: angle ( 6.708, -34.340, 7.190) ( 6.712, -34.336, 7.190) ( 0.06, 0.01, 0.00) +178: torsion ( -5.135, -3.628, 0.949) ( -5.135, -3.628, 0.949) ( 0.00, 0.00, 0.00) +178: vdw ( -8.342, 4.162, 0.272) ( -8.341, 4.162, 0.272) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) -178: bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) -178: angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) -178: torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) -178: vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) +178: 57 ( 24.496, -2.483, -6.484) ( 24.503, -2.464, -6.474) ( 0.03, 0.75, 0.15) +178: bond ( 2.792, 5.902, -3.640) ( 2.795, 5.919, -3.634) ( 0.14, 0.29, 0.18) +178: angle ( 24.017, -16.515, -8.425) ( 24.020, -16.514, -8.422) ( 0.01, 0.01, 0.04) +178: torsion ( 3.410, 1.056, 4.344) ( 3.410, 1.056, 4.344) ( 0.00, 0.00, 0.00) +178: vdw ( -5.722, 7.074, 1.237) ( -5.722, 7.074, 1.237) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) -178: bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) -178: angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) -178: torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) -178: vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) +178: 58 ( -1.265, -41.556, -20.451) ( -1.253, -41.537, -20.446) ( 0.92, 0.05, 0.02) +178: bond ( 19.836, -27.005, -6.315) ( 19.845, -26.988, -6.314) ( 0.05, 0.06, 0.01) +178: angle (-27.049, -17.025, -12.251) (-27.047, -17.024, -12.247) ( 0.01, 0.01, 0.03) +178: torsion ( 0.947, 1.352, -2.804) ( 0.947, 1.352, -2.804) ( 0.00, 0.00, 0.00) +178: vdw ( 5.002, 1.122, 0.919) ( 5.002, 1.123, 0.919) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) -178: bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) -178: angle (-91.970, 175.343, -54.362) (-91.959, 175.356, -54.354) ( 0.01, 0.01, 0.01) -178: torsion ( -3.370, 1.693, -3.891) ( -3.369, 1.694, -3.891) ( 0.01, 0.02, 0.02) -178: vdw ( 3.466, -6.740, 4.370) ( 3.466, -6.740, 4.370) ( 0.00, 0.00, 0.00) +178: 59 (-12.302, 15.241, -22.467) (-12.293, 15.260, -22.460) ( 0.07, 0.13, 0.03) +178: bond ( 5.921, 10.746, -5.413) ( 5.926, 10.764, -5.409) ( 0.09, 0.17, 0.08) +178: angle (-24.933, 2.911, -21.522) (-24.930, 2.913, -21.519) ( 0.01, 0.05, 0.01) +178: torsion ( -1.179, 1.820, 2.330) ( -1.179, 1.820, 2.331) ( 0.00, 0.00, 0.00) +178: vdw ( 7.889, -0.236, 2.137) ( 7.889, -0.236, 2.137) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 51.385, -21.587, 21.356) ( 51.434, -21.539, 21.402) ( 0.10, 0.22, 0.21) +178: 60 (-22.289, -13.877, 21.831) (-22.285, -13.872, 21.858) ( 0.02, 0.03, 0.12) +178: bond ( -0.454, 2.644, 18.216) ( -0.454, 2.645, 18.243) ( 0.00, 0.02, 0.15) +178: angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01) +178: torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00) +178: vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00) 177: torsion ( -0.962, 0.342, 0.547) ( -0.962, 0.342, 0.547) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 19.496, -8.517, 36.588) ( 19.496, -8.517, 36.589) ( 0.00, 0.00, 0.00) @@ -38174,6 +38446,51 @@ 177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 61 (-39.791, -21.672, 6.376) (-39.767, -21.666, 6.382) ( 0.06, 0.02, 0.11) +178: bond (-38.512, -9.274, -15.814) (-38.489, -9.273, -15.810) ( 0.06, 0.01, 0.02) +178: angle ( -4.902, -31.814, 30.587) ( -4.902, -31.810, 30.590) ( 0.02, 0.01, 0.01) +178: torsion ( -2.164, 5.162, 2.239) ( -2.164, 5.162, 2.239) ( 0.00, 0.00, 0.00) +178: vdw ( 5.787, 14.254, -10.637) ( 5.788, 14.254, -10.637) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 62 (-51.597, 18.758, -5.963) (-51.591, 18.785, -5.959) ( 0.01, 0.15, 0.06) +178: bond ( 3.501, 40.620, -1.367) ( 3.501, 40.647, -1.367) ( 0.00, 0.07, 0.01) +178: angle ( 23.290, -0.699, 38.845) ( 23.294, -0.699, 38.848) ( 0.02, 0.00, 0.01) +178: torsion ( 6.343, -0.580, -1.005) ( 6.344, -0.580, -1.005) ( 0.00, 0.00, 0.00) +178: vdw (-84.732, -20.583, -42.435) (-84.729, -20.583, -42.435) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 63 ( 18.779, -14.958, -2.598) ( 18.794, -14.951, -2.585) ( 0.08, 0.05, 0.48) +178: bond ( 12.071, -6.940, -10.740) ( 12.084, -6.936, -10.729) ( 0.11, 0.06, 0.10) +178: angle ( 9.842, -9.251, 17.064) ( 9.844, -9.248, 17.066) ( 0.02, 0.03, 0.01) +178: torsion ( -3.735, -4.539, -1.272) ( -3.735, -4.539, -1.272) ( 0.00, 0.00, 0.00) +178: vdw ( 0.601, 5.772, -7.650) ( 0.601, 5.772, -7.649) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 64 ( -7.737, -18.679, -1.345) ( -7.710, -18.674, -1.340) ( 0.34, 0.03, 0.41) +178: bond (-31.885, -5.119, 7.694) (-31.859, -5.118, 7.696) ( 0.08, 0.01, 0.02) +178: angle ( -7.715, -28.179, -50.681) ( -7.715, -28.175, -50.678) ( 0.00, 0.01, 0.01) +178: torsion ( 1.280, -4.540, 2.282) ( 1.280, -4.540, 2.282) ( 0.00, 0.00, 0.00) +178: vdw ( 30.583, 19.159, 39.360) ( 30.583, 19.159, 39.361) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 65 ( 40.384, -7.087, -1.162) ( 40.395, -7.079, -1.145) ( 0.03, 0.12, 1.44) +178: bond ( 18.276, -13.631, 25.487) ( 18.284, -13.627, 25.503) ( 0.04, 0.03, 0.06) +178: angle ( 33.298, -22.150, -35.710) ( 33.301, -22.147, -35.709) ( 0.01, 0.01, 0.00) +178: torsion ( 3.662, 3.773, -0.609) ( 3.662, 3.773, -0.609) ( 0.00, 0.00, 0.00) +178: vdw (-14.851, 24.922, 9.670) (-14.851, 24.922, 9.670) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 66 (-18.935, 17.431, -6.491) (-18.930, 17.458, -6.487) ( 0.03, 0.16, 0.06) +178: bond ( 5.481, 39.355, 1.074) ( 5.482, 39.383, 1.074) ( 0.01, 0.07, 0.02) +178: angle ( 25.175, -2.445, -38.854) ( 25.178, -2.445, -38.851) ( 0.01, 0.00, 0.01) +178: torsion ( -4.466, 0.662, -1.498) ( -4.466, 0.662, -1.498) ( 0.00, 0.00, 0.00) +178: vdw (-45.125, -20.141, 32.788) (-45.124, -20.141, 32.788) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 67 ( -2.632, 24.315, 23.802) ( -2.628, 24.342, 23.805) ( 0.13, 0.11, 0.02) +178: bond ( -2.205, 21.491, -0.922) ( -2.204, 21.518, -0.922) ( 0.01, 0.13, 0.00) +178: angle ( 0.322, 1.460, 33.287) ( 0.325, 1.460, 33.291) ( 0.09, 0.00, 0.01) +178: torsion ( 1.351, -0.167, -7.120) ( 1.351, -0.167, -7.120) ( 0.01, 0.00, 0.00) +178: vdw ( -2.100, 1.530, -1.443) ( -2.100, 1.530, -1.443) ( 0.01, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54) +178: bond ( 3.678, -3.681, -11.381) ( 3.681, -3.678, -11.358) ( 0.06, 0.06, 0.20) 177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) 177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) 177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) @@ -38397,50 +38714,55 @@ 177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00) 177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) -178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) -178: torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) -178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) -178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) -178: angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) -178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) -178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) +178: angle ( 10.007, -25.098, 11.370) ( 10.010, -25.094, 11.370) ( 0.03, 0.01, 0.00) +178: torsion ( 1.105, -10.123, 3.636) ( 1.105, -10.123, 3.636) ( 0.00, 0.00, 0.00) +178: vdw ( -6.169, 8.376, -7.973) ( -6.168, 8.376, -7.973) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) -178: bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) -178: angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) -178: torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) -178: vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) +178: 69 ( 19.868, 12.686, 10.166) ( 19.877, 12.695, 10.185) ( 0.04, 0.07, 0.19) +178: bond (-17.162, 19.982, 30.757) (-17.157, 19.989, 30.773) ( 0.03, 0.03, 0.05) +178: angle ( 23.074, -23.287, 27.989) ( 23.077, -23.285, 27.991) ( 0.01, 0.01, 0.01) +178: torsion ( 11.543, -4.396, 9.291) ( 11.543, -4.396, 9.291) ( 0.00, 0.00, 0.00) +178: vdw ( 2.412, 20.386, -57.871) ( 2.413, 20.387, -57.870) ( 0.06, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) -178: bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) -178: angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) -178: torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) -178: vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) +178: 70 ( 3.856, -5.617, -23.123) ( 3.868, -5.613, -23.104) ( 0.31, 0.08, 0.08) +178: bond ( -7.666, 2.356, -10.475) ( -7.657, 2.357, -10.457) ( 0.12, 0.04, 0.17) +178: angle ( 15.864, -23.495, -16.914) ( 15.866, -23.492, -16.913) ( 0.01, 0.01, 0.01) +178: torsion ( -7.048, 5.024, 6.293) ( -7.048, 5.024, 6.293) ( 0.00, 0.00, 0.00) +178: vdw ( 2.706, 10.498, -2.027) ( 2.707, 10.498, -2.027) ( 0.02, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) -178: bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) -178: angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) -178: torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) -178: vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) +178: 71 ( -2.147, -23.094, -11.990) ( -2.124, -23.086, -11.983) ( 1.06, 0.03, 0.05) +178: bond (-18.976, -7.679, 6.984) (-18.955, -7.675, 6.987) ( 0.11, 0.04, 0.04) +178: angle ( -6.130, -29.366, -48.884) ( -6.129, -29.363, -48.881) ( 0.02, 0.01, 0.01) +178: torsion ( 0.625, -0.949, 0.653) ( 0.625, -0.949, 0.653) ( 0.00, 0.01, 0.00) +178: vdw ( 22.334, 14.900, 29.256) ( 22.334, 14.900, 29.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) -178: bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) -178: angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) -178: torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) -178: vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) +178: 72 ( 20.627, -9.034, 0.423) ( 20.642, -9.030, 0.439) ( 0.07, 0.05, 0.69) +178: bond ( 18.783, -5.397, 20.943) ( 18.795, -5.396, 20.958) ( 0.06, 0.02, 0.07) +178: angle ( 36.607, -6.618, -34.536) ( 36.609, -6.615, -34.535) ( 0.01, 0.06, 0.00) +178: torsion ( 1.051, 1.742, -0.494) ( 1.051, 1.742, -0.494) ( 0.00, 0.01, 0.00) +178: vdw (-35.814, 1.239, 14.510) (-35.813, 1.239, 14.510) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) -178: bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) -178: angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) -178: torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) -178: vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) +178: 73 (-13.401, 18.857, -7.984) (-13.397, 18.885, -7.980) ( 0.04, 0.15, 0.05) +178: bond ( -4.324, 40.254, -3.034) ( -4.324, 40.282, -3.034) ( 0.00, 0.07, 0.00) +178: angle ( 25.583, -0.124, -38.116) ( 25.587, -0.124, -38.112) ( 0.01, 0.00, 0.01) +178: torsion ( -1.041, -0.132, -0.271) ( -1.040, -0.132, -0.271) ( 0.02, 0.00, 0.00) +178: vdw (-33.620, -21.141, 33.436) (-33.619, -21.141, 33.437) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) -178: bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) -178: angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) +178: 74 ( 37.644, 95.477, 158.215) ( 37.658, 95.483, 158.242) ( 0.04, 0.01, 0.02) +178: bond ( 96.412, 66.499, 143.448) ( 96.424, 66.506, 143.473) ( 0.01, 0.01, 0.02) +178: angle (-10.556, -4.320, 9.095) (-10.555, -4.320, 9.096) ( 0.02, 0.01, 0.01) +178: torsion (-20.678, 40.377, -4.819) (-20.678, 40.377, -4.819) ( 0.00, 0.00, 0.00) +178: vdw (-27.549, -7.301, 10.524) (-27.548, -7.301, 10.524) ( 0.00, 0.00, 0.00) +178: electro ( 0.016, 0.222, -0.032) ( 0.016, 0.222, -0.032) ( 0.00, 0.00, 0.00) +178: ok 22 # gradients +178: ok 23 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00) +178: bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00) 177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00) 177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00) 177: ok 28 # gradients @@ -38534,6 +38856,50 @@ 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.263, -4.446, -3.428) ( 0.263, -4.446, -3.428) ( 0.00, 0.00, 0.00) 177: electro ( -0.041, -0.118, -0.945) ( -0.041, -0.118, -0.945) ( 0.00, 0.00, 0.00) +178: angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00) +178: torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20) +178: vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (298.204, 971.668, -229.992) (298.273, 971.756, -229.978) ( 0.02, 0.01, 0.01) +178: bond (395.657, 810.891, -170.088) (395.712, 810.968, -170.079) ( 0.01, 0.01, 0.01) +178: angle (-92.800, 152.605, -73.608) (-92.786, 152.616, -73.606) ( 0.02, 0.01, 0.00) +178: torsion ( -3.841, 4.521, 15.987) ( -3.840, 4.521, 15.990) ( 0.01, 0.01, 0.02) +178: vdw ( -0.926, 3.157, -2.084) ( -0.926, 3.158, -2.084) ( 0.02, 0.00, 0.00) +178: electro ( 0.113, 0.494, -0.199) ( 0.113, 0.494, -0.199) ( 0.00, 0.00, 0.00) +178: 3 (-504.679, 126.706, -65.120) (-504.604, 126.804, -65.117) ( 0.01, 0.08, 0.00) +178: bond (-438.510, -79.388, -48.304) (-438.448, -79.301, -48.304) ( 0.01, 0.11, 0.00) +178: angle (-64.271, 207.170, -14.900) (-64.258, 207.181, -14.900) ( 0.02, 0.01, 0.00) +178: torsion ( -0.850, 2.083, -2.639) ( -0.850, 2.083, -2.637) ( 0.00, 0.00, 0.10) +178: vdw ( -0.986, -2.347, 0.473) ( -0.986, -2.346, 0.473) ( 0.00, 0.00, 0.00) +178: electro ( -0.063, -0.812, 0.250) ( -0.063, -0.812, 0.250) ( 0.00, 0.00, 0.00) +178: 4 ( 62.544, 529.216, -221.024) ( 62.642, 529.276, -221.001) ( 0.16, 0.01, 0.01) +178: bond ( 45.030, 519.764, -212.292) ( 45.117, 519.814, -212.273) ( 0.19, 0.01, 0.01) +178: angle ( 18.074, 9.875, -5.510) ( 18.085, 9.885, -5.509) ( 0.06, 0.10, 0.03) +178: torsion ( 1.294, -0.313, -3.148) ( 1.294, -0.312, -3.146) ( 0.01, 0.02, 0.07) +178: vdw ( -1.854, -0.110, -0.074) ( -1.854, -0.110, -0.074) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-22.770, 472.854, -228.617) (-22.763, 472.872, -228.611) ( 0.03, 0.00, 0.00) +178: bond ( 13.426, 481.568, -210.659) ( 13.429, 481.586, -210.653) ( 0.02, 0.00, 0.00) +178: angle (-28.169, -1.322, -4.817) (-28.165, -1.322, -4.817) ( 0.02, 0.00, 0.00) +178: torsion ( 2.580, -5.856, -13.223) ( 2.580, -5.856, -13.223) ( 0.00, 0.00, 0.00) +178: vdw (-10.608, -1.537, 0.082) (-10.607, -1.537, 0.082) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-928.350, -469.312, 34.230) (-928.250, -469.218, 34.249) ( 0.01, 0.02, 0.06) +178: bond (-902.944, -431.198, 18.869) (-902.856, -431.115, 18.883) ( 0.01, 0.02, 0.07) +178: angle (-25.680, -34.846, 9.724) (-25.668, -34.835, 9.726) ( 0.05, 0.03, 0.02) +178: torsion ( -0.760, 1.680, 3.423) ( -0.760, 1.680, 3.427) ( 0.00, 0.02, 0.11) +178: vdw ( 1.033, -4.949, 2.213) ( 1.033, -4.948, 2.213) ( 0.03, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-549.758, 286.552, -158.102) (-549.658, 286.644, -158.084) ( 0.02, 0.03, 0.01) +178: bond (-597.550, 340.749, -188.434) (-597.463, 340.828, -188.421) ( 0.01, 0.02, 0.01) +178: angle ( 49.931, -59.660, 27.577) ( 49.943, -59.648, 27.578) ( 0.02, 0.02, 0.01) +178: torsion ( -0.865, 0.514, 3.821) ( -0.865, 0.514, 3.825) ( 0.00, 0.02, 0.09) +178: vdw ( -1.273, 4.949, -1.066) ( -1.273, 4.949, -1.066) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-34.667, 32.173, -9.961) (-34.567, 32.238, -9.950) ( 0.29, 0.20, 0.12) +178: bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24) +178: angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01) +178: torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06) 177: 13 (177.159, -749.884, 357.327) (177.174, -749.860, 357.355) ( 0.01, 0.00, 0.01) 177: bond (-44.902, -130.055, 126.312) (-44.885, -130.041, 126.343) ( 0.04, 0.01, 0.02) 177: angle (216.616, -602.738, 233.791) (216.618, -602.728, 233.790) ( 0.00, 0.00, 0.00) @@ -38668,6 +39034,51 @@ 177: vdw ( 0.958, -1.189, -2.767) ( 0.958, -1.189, -2.767) ( 0.00, 0.00, 0.00) 177: electro ( 0.037, 0.127, 0.484) ( 0.037, 0.127, 0.484) ( 0.00, 0.00, 0.00) 177: 32 (-45.479, 41.742, 115.912) (-45.466, 41.746, 115.915) ( 0.03, 0.01, 0.00) +178: vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00) +178: electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00) +178: 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01) +178: bond (341.270, 863.401, -379.423) (341.355, 863.451, -379.407) ( 0.02, 0.01, 0.00) +178: angle ( -9.599, -45.337, 140.803) ( -9.591, -45.324, 140.807) ( 0.09, 0.03, 0.00) +178: torsion ( 3.306, -5.368, -20.899) ( 3.306, -5.367, -20.897) ( 0.00, 0.00, 0.01) +178: vdw ( -0.449, 0.620, -0.845) ( -0.449, 0.620, -0.845) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 ( 50.138, -59.673, 18.059) ( 50.240, -59.609, 18.073) ( 0.20, 0.11, 0.08) +178: bond ( 48.676, -141.413, 55.636) ( 48.765, -141.363, 55.645) ( 0.18, 0.04, 0.02) +178: angle ( 3.823, 83.323, -28.467) ( 3.835, 83.336, -28.465) ( 0.32, 0.02, 0.01) +178: torsion ( 0.572, -1.857, -4.267) ( 0.572, -1.856, -4.265) ( 0.00, 0.02, 0.07) +178: vdw ( -2.723, 0.223, -4.741) ( -2.723, 0.223, -4.740) ( 0.01, 0.01, 0.00) +178: electro ( -0.209, 0.051, -0.103) ( -0.209, 0.051, -0.103) ( 0.00, 0.00, 0.00) +178: 11 (-392.354, 12.929, -110.427) (-392.268, 13.023, -110.411) ( 0.02, 0.73, 0.02) +178: bond (-182.246, -41.558, -12.366) (-182.180, -41.484, -12.356) ( 0.04, 0.18, 0.09) +178: angle (-211.321, 57.327, -98.054) (-211.301, 57.348, -98.050) ( 0.01, 0.04, 0.00) +178: torsion ( 1.783, -2.219, 2.344) ( 1.783, -2.219, 2.347) ( 0.00, 0.01, 0.11) +178: vdw ( -0.570, -0.621, -2.351) ( -0.570, -0.621, -2.351) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-21.184, -22.404, -4.521) (-21.177, -22.378, -4.516) ( 0.03, 0.11, 0.10) +178: bond ( -0.630, -11.847, 4.471) ( -0.630, -11.822, 4.474) ( 0.01, 0.21, 0.08) +178: angle (-18.792, 0.237, -2.020) (-18.786, 0.237, -2.020) ( 0.03, 0.00, 0.01) +178: torsion ( -0.802, 2.323, 6.024) ( -0.802, 2.323, 6.025) ( 0.00, 0.00, 0.01) +178: vdw ( -0.842, -12.514, -13.245) ( -0.841, -12.513, -13.245) ( 0.07, 0.00, 0.00) +178: electro ( -0.117, -0.603, 0.249) ( -0.117, -0.603, 0.249) ( 0.00, 0.00, 0.00) +178: 13 (209.974, 32.014, 22.390) (210.050, 32.098, 22.401) ( 0.04, 0.26, 0.05) +178: bond ( 81.425, 122.507, -29.385) ( 81.485, 122.580, -29.377) ( 0.07, 0.06, 0.03) +178: angle (130.006, -87.869, 44.052) (130.023, -87.857, 44.053) ( 0.01, 0.01, 0.00) +178: torsion ( -0.675, 1.611, 4.879) ( -0.675, 1.612, 4.882) ( 0.00, 0.02, 0.05) +178: vdw ( -0.783, -4.237, 2.844) ( -0.783, -4.237, 2.844) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (-10.127, 14.003, -6.537) (-10.121, 14.029, -6.533) ( 0.06, 0.19, 0.06) +178: bond ( 0.208, 14.769, -4.898) ( 0.208, 14.795, -4.895) ( 0.00, 0.18, 0.06) +178: angle (-19.794, -0.500, -2.352) (-19.788, -0.500, -2.352) ( 0.03, 0.00, 0.00) +178: torsion ( 0.019, -0.049, -0.149) ( 0.019, -0.049, -0.148) ( 0.00, 0.00, 0.01) +178: vdw ( 9.632, -0.733, 1.059) ( 9.632, -0.733, 1.059) ( 0.00, 0.00, 0.00) +178: electro ( -0.192, 0.517, -0.197) ( -0.192, 0.517, -0.197) ( 0.00, 0.00, 0.00) +178: 15 (-36.479, 39.621, -17.440) (-36.462, 39.631, -17.437) ( 0.05, 0.02, 0.01) +178: bond (-39.986, 24.828, -13.708) (-39.972, 24.834, -13.706) ( 0.03, 0.02, 0.01) +178: angle ( 30.703, 43.547, -10.639) ( 30.705, 43.551, -10.639) ( 0.01, 0.01, 0.00) +178: torsion ( 0.156, -0.381, -1.147) ( 0.156, -0.381, -1.146) ( 0.00, 0.00, 0.04) +178: vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01) 177: bond (-49.033, -17.444, 10.722) (-49.021, -17.442, 10.722) ( 0.02, 0.01, 0.01) 177: angle ( 2.327, 59.493, 107.416) ( 2.327, 59.495, 107.418) ( 0.01, 0.00, 0.00) 177: torsion ( -0.160, 0.329, -0.198) ( -0.160, 0.329, -0.198) ( 0.00, 0.00, 0.00) @@ -38717,51 +39128,50 @@ 177: vdw ( -8.964, -2.417, -1.160) ( -8.963, -2.417, -1.160) ( 0.00, 0.00, 0.00) 177: electro ( -0.017, -1.011, -0.237) ( -0.017, -1.011, -0.237) ( 0.00, 0.00, 0.00) 177: 5 ( -9.656, -0.763, 3.225) ( -9.654, -0.760, 3.238) ( 0.03, 0.25, 0.40) -178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) -178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) -178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) -178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) -178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) -178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) +178: bond ( 68.278, 40.654, 58.158) ( 68.324, 40.691, 58.170) ( 0.07, 0.09, 0.02) +178: angle (-14.590, -95.896, 93.389) (-14.578, -95.881, 93.396) ( 0.08, 0.02, 0.01) +178: torsion ( -1.966, 4.760, -13.239) ( -1.966, 4.761, -13.238) ( 0.00, 0.00, 0.01) +178: vdw ( 0.587, -1.677, 1.050) ( 0.587, -1.677, 1.050) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) -178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) -178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) -178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) -178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) +178: 17 (164.485, -1750.099, 359.852) (164.514, -1750.044, 359.905) ( 0.02, 0.00, 0.01) +178: bond ( 87.415, -1695.554, 508.596) ( 87.436, -1695.507, 508.638) ( 0.02, 0.00, 0.01) +178: angle ( 80.485, -54.139, -148.780) ( 80.492, -54.130, -148.770) ( 0.01, 0.02, 0.01) +178: torsion ( 1.700, -7.304, 2.419) ( 1.699, -7.304, 2.419) ( 0.04, 0.00, 0.00) +178: vdw ( -5.114, 6.898, -2.383) ( -5.113, 6.898, -2.383) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) -178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) -178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) -178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) -178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) +178: 18 (-28.502, -72.471, 13.320) (-28.482, -72.459, 13.325) ( 0.07, 0.02, 0.04) +178: bond ( 14.638, -9.522, 7.122) ( 14.656, -9.515, 7.126) ( 0.12, 0.08, 0.06) +178: angle (-45.669, -63.224, 9.506) (-45.667, -63.221, 9.506) ( 0.00, 0.01, 0.00) +178: torsion ( -0.598, 0.771, 2.258) ( -0.598, 0.771, 2.258) ( 0.00, 0.01, 0.02) +178: vdw ( 4.797, 1.730, -6.454) ( 4.797, 1.731, -6.454) ( 0.01, 0.04, 0.00) +178: electro ( -1.671, -2.225, 0.889) ( -1.671, -2.225, 0.889) ( 0.00, 0.00, 0.00) +178: 19 (114.823, -41.665, -42.781) (114.872, -41.615, -42.731) ( 0.04, 0.12, 0.12) +178: bond ( 46.006, -62.726, -75.264) ( 46.042, -62.686, -75.226) ( 0.08, 0.06, 0.05) +178: angle ( 71.528, 17.445, 24.719) ( 71.541, 17.454, 24.730) ( 0.02, 0.05, 0.04) +178: torsion ( -0.887, -0.092, 4.539) ( -0.886, -0.091, 4.539) ( 0.02, 0.00, 0.01) +178: vdw ( -1.826, 3.708, 3.226) ( -1.825, 3.709, 3.226) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) -178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) -178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) -178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) -178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) +178: 20 ( 0.359, 94.777, 7.548) ( 0.409, 94.829, 7.594) ( 1.80, 0.06, 0.61) +178: bond (-39.306, 77.507, -9.832) (-39.267, 77.545, -9.795) ( 0.10, 0.05, 0.38) +178: angle ( 29.541, 14.158, 21.655) ( 29.551, 14.172, 21.664) ( 0.03, 0.10, 0.04) +178: torsion ( 0.559, -2.282, 2.657) ( 0.560, -2.282, 2.658) ( 0.01, 0.02, 0.02) +178: vdw ( 9.565, 5.394, -6.932) ( 9.566, 5.394, -6.932) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) -178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) -178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) -178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) -178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) -178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) -178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) -178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) -178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) -178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) -178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) +178: 21 (-15.626, 9.796, -8.493) (-15.606, 9.807, -8.489) ( 0.13, 0.11, 0.05) +178: bond (-18.997, 12.730, -1.669) (-18.978, 12.738, -1.669) ( 0.10, 0.07, 0.00) +178: angle ( -9.429, -17.517, -26.477) ( -9.428, -17.515, -26.473) ( 0.01, 0.01, 0.01) +178: torsion ( 0.444, 0.852, 1.457) ( 0.444, 0.852, 1.457) ( 0.00, 0.00, 0.01) +178: vdw ( 12.356, 13.731, 18.195) ( 12.357, 13.731, 18.196) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) -178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) -178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) -178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) -178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) +178: 22 ( 16.790, -14.975, 7.995) ( 16.794, -14.970, 8.021) ( 0.02, 0.04, 0.32) +178: bond ( 0.839, -3.049, 9.710) ( 0.839, -3.047, 9.735) ( 0.01, 0.08, 0.26) +178: angle ( 17.920, -10.218, -4.742) ( 17.923, -10.215, -4.741) ( 0.02, 0.03, 0.01) +178: torsion ( 1.554, -3.125, -1.112) ( 1.554, -3.125, -1.112) ( 0.01, 0.00, 0.00) +178: vdw ( -3.522, 1.417, 4.139) ( -3.522, 1.417, 4.139) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( -3.383, 26.547, -7.292) ( -3.331, 26.599, -7.247) ( 1.52, 0.19, 0.62) +178: bond ( -5.729, -62.233, 5.658) ( -5.688, -62.197, 5.694) ( 0.72, 0.06, 0.64) +178: angle ( 3.696, 79.918, -15.987) ( 3.706, 79.932, -15.979) ( 0.27, 0.02, 0.05) 177: bond ( 0.268, -0.904, 2.749) ( 0.268, -0.902, 2.762) ( 0.00, 0.12, 0.46) 177: angle ( -8.963, -2.205, 0.150) ( -8.960, -2.203, 0.150) ( 0.03, 0.08, 0.00) 177: torsion ( -0.431, 3.040, 1.035) ( -0.431, 3.040, 1.035) ( 0.00, 0.00, 0.00) @@ -38851,6 +39261,51 @@ 177: torsion ( -2.088, 4.781, -3.597) ( -2.087, 4.781, -3.597) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.438, 2.373, -2.058) ( -0.438, 2.373, -2.058) ( 0.00, 0.00, 0.00) +178: torsion ( 0.547, 3.703, 0.318) ( 0.547, 3.703, 0.319) ( 0.01, 0.01, 0.02) +178: vdw ( -1.897, 5.160, 2.720) ( -1.897, 5.160, 2.720) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 ( -8.564, -14.110, -19.019) ( -8.561, -14.092, -19.005) ( 0.04, 0.12, 0.08) +178: bond ( -0.478, -14.334, -12.772) ( -0.478, -14.319, -12.760) ( 0.00, 0.11, 0.10) +178: angle (-14.163, 1.214, -0.836) (-14.161, 1.216, -0.834) ( 0.02, 0.13, 0.17) +178: torsion ( 1.364, -0.748, 0.788) ( 1.364, -0.748, 0.788) ( 0.01, 0.01, 0.01) +178: vdw ( 4.712, -0.241, -6.199) ( 4.712, -0.241, -6.199) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 ( 15.923, 6.709, -14.172) ( 15.972, 6.759, -14.123) ( 0.30, 0.75, 0.35) +178: bond (-43.493, 18.715, 43.123) (-43.457, 18.755, 43.161) ( 0.08, 0.21, 0.09) +178: angle ( 52.144, -7.332, -54.175) ( 52.156, -7.322, -54.164) ( 0.02, 0.13, 0.02) +178: torsion ( 3.258, -0.518, -1.719) ( 3.259, -0.518, -1.718) ( 0.01, 0.01, 0.03) +178: vdw ( 4.014, -4.156, -1.402) ( 4.014, -4.156, -1.402) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 ( 8.967, 13.422, 21.262) ( 8.971, 13.430, 21.286) ( 0.05, 0.06, 0.11) +178: bond ( 2.558, -5.615, 13.404) ( 2.558, -5.611, 13.427) ( 0.03, 0.07, 0.17) +178: angle (-11.664, 4.967, 4.298) (-11.661, 4.970, 4.299) ( 0.02, 0.06, 0.02) +178: torsion ( -1.780, 1.821, 1.100) ( -1.780, 1.821, 1.100) ( 0.00, 0.01, 0.00) +178: vdw ( 19.854, 12.250, 2.460) ( 19.854, 12.250, 2.460) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (-323.145, -271.799, 112.451) (-323.099, -271.749, 112.477) ( 0.01, 0.02, 0.02) +178: bond (-277.510, -232.743, 103.218) (-277.472, -232.705, 103.231) ( 0.01, 0.02, 0.01) +178: angle (-42.969, -37.089, 8.185) (-42.962, -37.077, 8.196) ( 0.02, 0.03, 0.14) +178: torsion ( -3.196, -2.651, 1.412) ( -3.196, -2.651, 1.412) ( 0.00, 0.01, 0.03) +178: vdw ( 0.465, 0.546, -0.326) ( 0.465, 0.546, -0.326) ( 0.00, 0.00, 0.00) +178: electro ( 0.066, 0.137, -0.038) ( 0.066, 0.137, -0.038) ( 0.00, 0.00, 0.00) +178: 28 ( -9.937, -12.237, -27.175) ( -9.933, -12.229, -27.152) ( 0.04, 0.06, 0.09) +178: bond ( -2.224, 5.760, -12.961) ( -2.224, 5.765, -12.939) ( 0.03, 0.08, 0.17) +178: angle ( -1.338, -21.273, -9.248) ( -1.335, -21.270, -9.247) ( 0.21, 0.01, 0.01) +178: torsion ( 0.876, -5.005, -2.380) ( 0.876, -5.005, -2.380) ( 0.00, 0.00, 0.00) +178: vdw ( -7.251, 8.281, -2.586) ( -7.251, 8.281, -2.586) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 ( 1.693, 12.470, 31.606) ( 1.696, 12.488, 31.620) ( 0.18, 0.14, 0.04) +178: bond ( 1.386, 19.430, 16.782) ( 1.386, 19.446, 16.793) ( 0.00, 0.08, 0.07) +178: angle ( 0.745, -13.698, 15.796) ( 0.748, -13.697, 15.798) ( 0.22, 0.01, 0.01) +178: torsion ( -0.853, 1.947, -2.184) ( -0.853, 1.947, -2.184) ( 0.01, 0.00, 0.00) +178: vdw ( 0.415, 4.792, 1.212) ( 0.416, 4.792, 1.212) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 ( 21.804, -19.915, 15.948) ( 21.825, -19.906, 15.952) ( 0.10, 0.05, 0.02) +178: bond ( 21.630, -12.881, 1.409) ( 21.650, -12.874, 1.409) ( 0.09, 0.06, 0.00) +178: angle ( -4.510, -5.515, 18.908) ( -4.509, -5.513, 18.912) ( 0.02, 0.04, 0.02) +178: torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01) +178: vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -0.150, -0.964, 0.730) ( -0.150, -0.964, 0.730) ( 0.00, 0.00, 0.00) 177: 18 ( 13.365, -88.460, -15.407) ( 13.393, -88.432, -15.379) ( 0.21, 0.03, 0.18) 177: bond ( 23.033, -22.454, 19.510) ( 23.051, -22.435, 19.528) ( 0.08, 0.08, 0.10) @@ -38940,6 +39395,50 @@ 177: bond ( -5.489, 23.059, -2.986) ( -5.488, 23.073, -2.985) ( 0.02, 0.06, 0.01) 177: angle ( 17.936, 7.069, 21.658) ( 17.937, 7.069, 21.659) ( 0.01, 0.00, 0.01) 177: torsion ( 3.204, 0.402, -2.785) ( 3.204, 0.402, -2.785) ( 0.01, 0.00, 0.01) +178: 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16) +178: bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18) +178: angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01) +178: torsion ( -3.798, 2.727, 1.278) ( -3.798, 2.727, 1.278) ( 0.00, 0.00, 0.00) +178: vdw ( 1.957, -6.137, -9.140) ( 1.957, -6.137, -9.140) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 (267.216, 221.662, -108.445) (267.232, 221.677, -108.439) ( 0.01, 0.01, 0.01) +178: bond (250.100, 215.399, -125.960) (250.113, 215.408, -125.958) ( 0.01, 0.00, 0.00) +178: angle ( 2.594, 1.539, 7.794) ( 2.597, 1.544, 7.797) ( 0.10, 0.32, 0.04) +178: torsion ( 2.306, -0.267, 4.123) ( 2.306, -0.267, 4.123) ( 0.00, 0.00, 0.00) +178: vdw ( 12.243, 5.078, 5.570) ( 12.244, 5.078, 5.571) ( 0.00, 0.00, 0.00) +178: electro ( -0.028, -0.087, 0.029) ( -0.028, -0.087, 0.029) ( 0.00, 0.00, 0.00) +178: 33 ( 94.657, -75.303, 31.434) ( 94.664, -75.239, 31.434) ( 0.01, 0.09, 0.00) +178: bond ( -6.861, -41.473, 0.804) ( -6.859, -41.410, 0.804) ( 0.02, 0.15, 0.01) +178: angle ( 79.707, -13.015, 9.723) ( 79.711, -13.015, 9.723) ( 0.01, 0.00, 0.00) +178: torsion ( -2.073, 0.690, 17.856) ( -2.073, 0.690, 17.856) ( 0.00, 0.00, 0.00) +178: vdw ( 26.743, -24.254, 3.560) ( 26.743, -24.253, 3.560) ( 0.00, 0.00, 0.00) +178: electro ( -2.859, 2.749, -0.509) ( -2.859, 2.749, -0.509) ( 0.00, 0.00, 0.00) +178: 34 (-162.925, -385.483, 0.508) (-162.878, -385.447, 0.513) ( 0.03, 0.01, 0.25) +178: bond (-118.840, -234.811, 0.749) (-118.797, -234.783, 0.751) ( 0.04, 0.01, 0.17) +178: angle (-31.194, -139.586, 3.796) (-31.192, -139.579, 3.796) ( 0.01, 0.01, 0.02) +178: torsion ( 0.858, -0.272, -6.868) ( 0.858, -0.272, -6.867) ( 0.00, 0.00, 0.03) +178: vdw (-15.468, -14.017, 4.082) (-15.468, -14.017, 4.082) ( 0.00, 0.00, 0.00) +178: electro ( 1.719, 3.204, -1.249) ( 1.719, 3.204, -1.249) ( 0.00, 0.00, 0.00) +178: 35 (142.773, 236.088, -1.496) (142.802, 236.107, -1.493) ( 0.02, 0.01, 0.17) +178: bond (206.434, 163.892, 13.017) (206.460, 163.909, 13.018) ( 0.01, 0.01, 0.01) +178: angle (-39.945, 50.897, -7.365) (-39.944, 50.898, -7.365) ( 0.00, 0.00, 0.00) +178: torsion ( 0.431, -0.230, -3.930) ( 0.431, -0.230, -3.929) ( 0.00, 0.00, 0.03) +178: vdw (-27.097, 24.813, -4.027) (-27.097, 24.813, -4.027) ( 0.00, 0.00, 0.00) +178: electro ( 2.951, -3.283, 0.810) ( 2.951, -3.283, 0.810) ( 0.00, 0.00, 0.00) +178: 36 (-348.144, 45.726, -15.226) (-348.081, 45.755, -15.186) ( 0.02, 0.06, 0.26) +178: bond (-239.050, 39.747, -32.741) (-238.998, 39.769, -32.711) ( 0.02, 0.06, 0.09) +178: angle (-98.891, -1.257, 19.357) (-98.879, -1.249, 19.367) ( 0.01, 0.59, 0.05) +178: torsion (-12.409, 2.698, -2.484) (-12.409, 2.697, -2.484) ( 0.00, 0.03, 0.02) +178: vdw ( 2.205, 4.537, 0.642) ( 2.205, 4.537, 0.642) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 37 (260.970, 137.842, 191.207) (261.009, 137.882, 191.260) ( 0.02, 0.03, 0.03) +178: bond (191.217, 106.275, 118.659) (191.249, 106.307, 118.700) ( 0.02, 0.03, 0.03) +178: angle ( 64.540, 22.288, 66.066) ( 64.548, 22.296, 66.078) ( 0.01, 0.04, 0.02) +178: torsion ( 9.181, 7.136, 5.651) ( 9.180, 7.135, 5.651) ( 0.01, 0.01, 0.00) +178: vdw ( -3.968, 2.143, 0.831) ( -3.968, 2.143, 0.831) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 38 ( 16.136, 59.317, -86.231) ( 16.143, 59.328, -86.216) ( 0.04, 0.02, 0.02) +178: bond (-31.265, 54.954, -64.675) (-31.262, 54.964, -64.661) ( 0.01, 0.02, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( -8.559, -2.971, -7.481) ( -8.559, -2.971, -7.481) ( 0.00, 0.00, 0.00) @@ -39124,51 +39623,100 @@ 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 30.374, 3.599, 15.457) ( 30.375, 3.599, 15.457) ( 0.00, 0.00, 0.00) -178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) -178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) -178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) -178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) -178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) +178: angle ( 44.812, 3.736, -18.493) ( 44.817, 3.737, -18.492) ( 0.01, 0.02, 0.01) +178: torsion ( 6.391, -0.139, -3.207) ( 6.390, -0.139, -3.208) ( 0.00, 0.00, 0.00) +178: vdw ( -3.801, 0.766, 0.144) ( -3.801, 0.766, 0.144) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) -178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) -178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) -178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) -178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) +178: 39 (-24.158, -54.978, 89.296) (-24.143, -54.974, 89.310) ( 0.06, 0.01, 0.02) +178: bond (-61.767, -23.258, 61.775) (-61.754, -23.257, 61.787) ( 0.02, 0.01, 0.02) +178: angle ( 34.251, -33.220, 21.730) ( 34.254, -33.218, 21.732) ( 0.01, 0.01, 0.01) +178: torsion ( 5.676, -2.819, 4.611) ( 5.675, -2.819, 4.611) ( 0.00, 0.01, 0.00) +178: vdw ( -2.318, 4.320, 1.179) ( -2.318, 4.320, 1.179) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) -178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) -178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) -178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) -178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) +178: 40 ( 26.973, 60.878, -82.459) ( 26.982, 60.894, -82.450) ( 0.03, 0.03, 0.01) +178: bond ( 49.149, 67.374, -37.914) ( 49.157, 67.388, -37.910) ( 0.02, 0.02, 0.01) +178: angle (-22.261, -6.635, -40.663) (-22.260, -6.635, -40.658) ( 0.01, 0.01, 0.01) +178: torsion ( -2.626, -1.535, -6.134) ( -2.626, -1.535, -6.134) ( 0.01, 0.01, 0.00) +178: vdw ( 2.712, 1.675, 2.252) ( 2.712, 1.675, 2.252) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) -178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) -178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) -178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) -178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) +178: 41 (-17.184, -55.174, 88.068) (-17.181, -55.171, 88.094) ( 0.02, 0.01, 0.03) +178: bond ( 16.566, -13.316, 86.606) ( 16.566, -13.315, 86.633) ( 0.00, 0.00, 0.03) +178: angle (-30.264, -36.708, 0.145) (-30.261, -36.704, 0.145) ( 0.01, 0.01, 0.00) +178: torsion ( -6.068, -5.375, 0.334) ( -6.068, -5.375, 0.334) ( 0.00, 0.00, 0.00) +178: vdw ( 2.582, 0.224, 0.982) ( 2.582, 0.224, 0.982) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) -178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) -178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) -178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) -178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) +178: 42 ( 11.928, 73.660, -65.040) ( 11.931, 73.665, -65.015) ( 0.03, 0.01, 0.04) +178: bond ( 19.792, 1.676, -61.552) ( 19.794, 1.675, -61.526) ( 0.01, 0.02, 0.04) +178: angle ( -6.567, 67.409, -0.277) ( -6.566, 67.413, -0.277) ( 0.01, 0.01, 0.00) +178: torsion ( -1.571, 7.699, -0.296) ( -1.572, 7.699, -0.296) ( 0.01, 0.00, 0.00) +178: vdw ( 0.274, -3.123, -2.916) ( 0.275, -3.123, -2.916) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) -178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) -178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) -178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) -178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) +178: ok 24 # gradients +178: ok 25 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (473.590, -2725.065, -91.006) (473.669, -2725.008, -90.997) ( 0.02, 0.00, 0.01) +178: bond (570.063, -2587.592, -73.527) (570.134, -2587.549, -73.519) ( 0.01, 0.00, 0.01) +178: angle (-97.632, -137.351, -17.200) (-97.625, -137.337, -17.201) ( 0.01, 0.01, 0.00) +178: torsion ( 0.039, 0.013, -0.294) ( 0.039, 0.013, -0.293) ( 0.00, 0.00, 0.05) +178: vdw ( 1.094, -0.150, 0.082) ( 1.094, -0.150, 0.082) ( 0.00, 0.00, 0.00) +178: electro ( 0.027, 0.016, -0.067) ( 0.027, 0.016, -0.067) ( 0.00, 0.00, 0.00) +178: 2 (456.237, -40.002, 47.232) (456.330, -39.924, 47.237) ( 0.02, 0.19, 0.01) +178: bond (484.272, -90.146, 51.927) (484.352, -90.080, 51.929) ( 0.02, 0.07, 0.00) +178: angle (-27.516, 51.039, -0.309) (-27.503, 51.050, -0.309) ( 0.05, 0.02, 0.01) +178: torsion ( 0.507, 0.271, -4.293) ( 0.507, 0.271, -4.290) ( 0.00, 0.00, 0.07) +178: vdw ( -1.088, -1.174, 0.018) ( -1.088, -1.174, 0.018) ( 0.01, 0.00, 0.00) +178: electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00) +178: 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03) +178: bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00) +178: angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03) +178: torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01) +178: vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) -178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) -178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) -178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) -178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) +178: 4 (-2540.305, -769.727, -316.047) (-2540.258, -769.642, -316.037) ( 0.00, 0.01, 0.00) +178: bond (-2564.733, -676.690, -321.730) (-2564.698, -676.613, -321.723) ( 0.00, 0.01, 0.00) +178: angle ( 27.297, -91.996, 12.159) ( 27.308, -91.988, 12.161) ( 0.04, 0.01, 0.01) +178: torsion ( -0.005, -0.273, -6.256) ( -0.005, -0.273, -6.254) ( 0.00, 0.00, 0.02) +178: vdw ( -2.864, -0.768, -0.221) ( -2.864, -0.768, -0.220) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) -178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) -178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) +178: 5 (152.615, 23.670, -20.267) (152.663, 23.722, -20.222) ( 0.03, 0.22, 0.22) +178: bond (210.345, -55.349, -26.984) (210.383, -55.310, -26.947) ( 0.02, 0.07, 0.14) +178: angle (-50.047, 74.481, 16.185) (-50.037, 74.494, 16.193) ( 0.02, 0.02, 0.05) +178: torsion ( 0.131, 0.423, -7.331) ( 0.131, 0.424, -7.330) ( 0.00, 0.01, 0.01) +178: vdw ( -7.814, 4.115, -2.137) ( -7.814, 4.115, -2.137) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (1785.590, 3194.715, 371.046) (1785.622, 3194.747, 371.062) ( 0.00, 0.00, 0.00) +178: bond (1706.986, 3075.895, 357.608) (1707.015, 3075.923, 357.623) ( 0.00, 0.00, 0.00) +178: angle ( 78.219, 118.734, 12.897) ( 78.222, 118.737, 12.898) ( 0.00, 0.00, 0.01) +178: torsion ( -0.042, -0.079, 0.498) ( -0.042, -0.079, 0.498) ( 0.00, 0.00, 0.01) +178: vdw ( 0.426, 0.166, 0.043) ( 0.426, 0.166, 0.043) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 ( 79.851, 46.237, 75.880) ( 79.900, 46.286, 75.900) ( 0.06, 0.11, 0.03) +178: bond ( 96.990, 49.734, 133.186) ( 97.033, 49.778, 133.199) ( 0.04, 0.09, 0.01) +178: angle (-23.803, 0.498, -50.811) (-23.797, 0.504, -50.804) ( 0.03, 0.28, 0.01) +178: torsion ( 3.659, -4.370, -7.003) ( 3.659, -4.370, -7.002) ( 0.00, 0.00, 0.01) +178: vdw ( 3.005, 0.375, 0.507) ( 3.005, 0.375, 0.507) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 ( 1.028, 17.661, -26.397) ( 1.031, 17.684, -26.388) ( 0.33, 0.13, 0.03) +178: bond ( 0.649, 28.028, -13.838) ( 0.649, 28.050, -13.832) ( 0.01, 0.08, 0.04) +178: angle ( 18.498, -10.591, -20.611) ( 18.501, -10.590, -20.608) ( 0.02, 0.01, 0.01) +178: torsion ( 0.531, 0.253, 0.537) ( 0.531, 0.253, 0.537) ( 0.00, 0.00, 0.00) +178: vdw (-18.650, -0.029, 7.514) (-18.650, -0.029, 7.514) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 ( -3.258, -11.551, 14.666) ( -3.254, -11.547, 14.693) ( 0.11, 0.04, 0.18) +178: bond ( 1.501, 1.340, 9.477) ( 1.502, 1.341, 9.504) ( 0.04, 0.04, 0.28) +178: angle ( 10.124, -22.656, 1.596) ( 10.127, -22.652, 1.596) ( 0.03, 0.02, 0.01) +178: torsion ( -0.444, -0.586, 0.153) ( -0.444, -0.586, 0.153) ( 0.00, 0.00, 0.00) +178: vdw (-14.439, 10.351, 3.440) (-14.439, 10.351, 3.440) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 ( 8.999, 23.828, -9.746) ( 9.046, 23.880, -9.699) ( 0.52, 0.22, 0.48) +178: bond (-48.888, 105.451, -60.397) (-48.852, 105.493, -60.360) ( 0.07, 0.04, 0.06) +178: angle ( 51.506, -71.132, 52.476) ( 51.518, -71.122, 52.486) ( 0.02, 0.01, 0.02) +178: torsion ( 2.888, -2.402, -0.834) ( 2.888, -2.402, -0.834) ( 0.01, 0.01, 0.03) +178: vdw ( 3.492, -8.089, -0.991) ( 3.493, -8.089, -0.991) ( 0.01, 0.00, 0.00) 177: electro ( -0.954, 0.210, 0.013) ( -0.954, 0.210, 0.013) ( 0.00, 0.00, 0.00) 177: 25 ( 1.717, -7.297, 8.165) ( 1.725, -7.292, 8.170) ( 0.48, 0.07, 0.06) 177: bond ( -5.109, -3.600, 3.593) ( -5.102, -3.596, 3.596) ( 0.14, 0.10, 0.10) @@ -39218,1083 +39766,6 @@ 177: torsion ( -0.882, -2.521, -0.598) ( -0.882, -2.520, -0.598) ( 0.04, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-25.166, -10.358, 12.532) (-25.165, -10.358, 12.532) ( 0.00, 0.00, 0.00) -177: electro ( -0.154, 0.047, 0.298) ( -0.154, 0.047, 0.298) ( 0.00, 0.00, 0.00) -177: 4 ( -7.587, 36.159, -0.492) ( -7.564, 36.172, -0.468) ( 0.31, 0.04, 1.21) -177: bond (-11.839, 36.138, -4.064) (-11.823, 36.143, -4.046) ( 0.14, 0.01, 0.44) -177: angle ( 17.681, -1.428, 19.899) ( 17.688, -1.421, 19.905) ( 0.03, 0.51, 0.03) -177: torsion ( -0.986, 6.062, 0.679) ( -0.986, 6.063, 0.679) ( 0.02, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-11.762, -4.223, -14.758) (-11.761, -4.223, -14.758) ( 0.00, 0.00, 0.00) -177: electro ( -0.681, -0.389, -2.248) ( -0.681, -0.389, -2.248) ( 0.00, 0.00, 0.00) -177: 5 (113.406, -39.406, -104.121) (113.433, -39.380, -104.093) ( 0.02, 0.07, 0.03) -177: bond ( 80.632, -35.303, -58.525) ( 80.651, -35.285, -58.507) ( 0.02, 0.05, 0.03) -177: angle ( 14.870, -2.308, -19.874) ( 14.879, -2.300, -19.865) ( 0.06, 0.34, 0.05) -177: torsion ( 0.122, -2.184, -1.544) ( 0.123, -2.184, -1.543) ( 0.00, 0.02, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 17.613, 0.250, -24.092) ( 17.613, 0.250, -24.092) ( 0.00, 0.00, 0.00) -177: electro ( 0.168, 0.139, -0.086) ( 0.168, 0.139, -0.086) ( 0.00, 0.00, 0.00) -177: 6 ( 82.709, 70.383, -104.203) ( 82.737, 70.410, -104.175) ( 0.03, 0.04, 0.03) -177: bond ( 54.952, 69.597, -60.182) ( 54.970, 69.616, -60.163) ( 0.03, 0.03, 0.03) -177: angle ( -1.834, -9.782, -31.818) ( -1.825, -9.774, -31.809) ( 0.50, 0.08, 0.03) -177: torsion ( 2.726, 0.984, -0.073) ( 2.727, 0.984, -0.073) ( 0.01, 0.04, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 26.430, 8.903, -12.275) ( 26.431, 8.903, -12.275) ( 0.00, 0.00, 0.00) -177: electro ( 0.434, 0.681, 0.145) ( 0.434, 0.681, 0.145) ( 0.00, 0.00, 0.00) -177: 7 (-81.366, -64.293, -112.248) (-81.339, -64.266, -112.220) ( 0.03, 0.04, 0.02) -177: bond (-49.826, -55.720, -73.216) (-49.807, -55.701, -73.197) ( 0.04, 0.03, 0.03) -177: angle (-25.623, -7.932, -31.950) (-25.615, -7.925, -31.942) ( 0.03, 0.10, 0.03) -177: torsion ( -0.025, 0.016, 0.004) ( -0.025, 0.016, 0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.002, -0.680, -7.188) ( -6.002, -0.680, -7.188) ( 0.00, 0.00, 0.00) -177: electro ( 0.110, 0.023, 0.102) ( 0.110, 0.023, 0.102) ( 0.00, 0.00, 0.00) -177: 8 (-84.909, -97.294, -211.537) (-84.886, -97.258, -211.505) ( 0.03, 0.04, 0.02) -177: bond (-64.569, -159.993, -205.131) (-64.552, -159.963, -205.104) ( 0.03, 0.02, 0.01) -177: angle (-21.580, 8.756, 34.671) (-21.575, 8.761, 34.675) ( 0.02, 0.06, 0.01) -177: torsion ( 0.086, 52.261, -45.427) ( 0.086, 52.262, -45.427) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.392, 1.198, 4.044) ( 1.392, 1.198, 4.044) ( 0.01, 0.01, 0.00) -177: electro ( -0.238, 0.483, 0.307) ( -0.238, 0.483, 0.307) ( 0.00, 0.00, 0.00) -177: 9 ( 47.135, -20.490, -79.746) ( 47.138, -20.486, -79.727) ( 0.01, 0.02, 0.02) -177: bond ( 23.650, 25.473, -69.737) ( 23.653, 25.475, -69.719) ( 0.01, 0.01, 0.03) -177: angle ( 7.691, -29.676, -8.234) ( 7.692, -29.675, -8.234) ( 0.01, 0.00, 0.00) -177: torsion ( 10.115, -17.057, -2.801) ( 10.114, -17.057, -2.801) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.061, 1.628, 4.528) ( 6.061, 1.628, 4.528) ( 0.00, 0.00, 0.00) -177: electro ( -0.382, -0.857, -3.501) ( -0.382, -0.857, -3.501) ( 0.00, 0.00, 0.00) -177: 10 ( 22.449, -68.998, 4.633) ( 22.451, -68.976, 4.636) ( 0.01, 0.03, 0.05) -178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) -178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) -178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) -178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) -178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) -178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) -178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) -178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) -178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) -178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) -178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) -178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) -178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) -178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) -178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) -178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) -178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) -178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) -178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) -178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) -178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) -178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) -178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) -178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) -178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) -178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) -178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) -178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) -178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) -178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) -178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) -178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) -177: bond ( 7.092, -71.602, 11.127) ( 7.093, -71.580, 11.128) ( 0.01, 0.03, 0.01) -177: angle ( 25.125, -1.719, -27.071) ( 25.126, -1.719, -27.069) ( 0.01, 0.00, 0.01) -177: torsion ( -6.304, 2.008, 16.933) ( -6.304, 2.008, 16.933) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.779, 5.337, 5.446) ( -3.778, 5.337, 5.446) ( 0.01, 0.00, 0.00) -177: electro ( 0.314, -3.023, -1.802) ( 0.314, -3.023, -1.802) ( 0.00, 0.00, 0.00) -177: 11 (-91.763, -3.754, 31.627) (-91.731, -3.718, 31.634) ( 0.04, 0.95, 0.02) -177: bond (-115.629, 31.876, 11.097) (-115.607, 31.903, 11.099) ( 0.02, 0.09, 0.02) -177: angle ( 40.424, -23.656, -4.616) ( 40.434, -23.649, -4.615) ( 0.02, 0.03, 0.02) -177: torsion ( -3.029, -18.365, 20.747) ( -3.029, -18.365, 20.751) ( 0.00, 0.00, 0.02) -177: oop ( 0.009, 0.135, -0.575) ( 0.009, 0.135, -0.575) ( 0.00, 0.00, 0.01) -177: vdw (-16.945, 5.217, 3.707) (-16.944, 5.217, 3.707) ( 0.00, 0.00, 0.00) -177: electro ( 3.407, 1.040, 1.267) ( 3.407, 1.040, 1.267) ( 0.00, 0.00, 0.00) -177: 12 (-16.917, 0.368, -2.780) (-16.880, 0.403, -2.771) ( 0.22, 1.29, 0.30) -177: bond ( -8.035, -13.185, -3.327) ( -8.007, -13.159, -3.325) ( 0.34, 0.20, 0.05) -177: angle ( 6.508, 32.172, 7.826) ( 6.518, 32.180, 7.827) ( 0.14, 0.03, 0.01) -177: torsion ( 0.011, 0.610, -2.907) ( 0.011, 0.610, -2.901) ( 0.00, 0.02, 0.19) -177: oop ( -0.005, 0.065, -0.288) ( -0.005, 0.066, -0.287) ( 0.00, 0.00, 0.02) -177: vdw (-15.584, -19.036, -3.769) (-15.584, -19.036, -3.769) ( 0.00, 0.00, 0.00) -177: electro ( 0.187, -0.259, -0.316) ( 0.187, -0.259, -0.316) ( 0.00, 0.00, 0.00) -177: 13 ( 11.270, -95.690, -41.525) ( 11.309, -95.656, -41.516) ( 0.34, 0.04, 0.02) -177: bond ( 28.466, 16.983, 3.015) ( 28.496, 17.006, 3.017) ( 0.11, 0.14, 0.06) -177: angle ( 3.964, -95.948, -24.764) ( 3.972, -95.938, -24.764) ( 0.19, 0.01, 0.00) -177: torsion ( -0.141, 1.849, -7.029) ( -0.141, 1.849, -7.023) ( 0.00, 0.02, 0.08) -177: oop ( -0.018, 0.196, -0.781) ( -0.018, 0.196, -0.780) ( 0.00, 0.00, 0.06) -177: vdw (-21.669, -18.406, -11.846) (-21.669, -18.406, -11.846) ( 0.00, 0.00, 0.00) -177: electro ( 0.669, -0.364, -0.121) ( 0.669, -0.364, -0.121) ( 0.00, 0.00, 0.00) -177: 14 (-140.188, 98.160, 73.920) (-140.150, 98.198, 73.928) ( 0.03, 0.04, 0.01) -177: bond (-82.770, 58.919, 18.111) (-82.743, 58.946, 18.113) ( 0.03, 0.05, 0.01) -177: angle (-60.873, 53.130, 19.549) (-60.863, 53.140, 19.549) ( 0.02, 0.02, 0.00) -177: torsion ( -0.379, -11.956, 45.545) ( -0.379, -11.955, 45.551) ( 0.00, 0.00, 0.01) -177: oop ( 0.007, -0.075, 0.304) ( 0.007, -0.075, 0.304) ( 0.00, 0.00, 0.00) -177: vdw ( 6.636, -3.098, -8.519) ( 6.637, -3.098, -8.519) ( 0.01, 0.01, 0.00) -177: electro ( -2.809, 1.240, -1.070) ( -2.809, 1.240, -1.070) ( 0.00, 0.00, 0.00) -177: 15 (232.724, 225.345, 56.880) (232.765, 225.385, 56.890) ( 0.02, 0.02, 0.02) -177: bond (208.431, 186.218, 54.498) (208.462, 186.248, 54.502) ( 0.01, 0.02, 0.01) -177: angle ( 7.144, 16.209, 14.422) ( 7.154, 16.218, 14.423) ( 0.14, 0.06, 0.01) -177: torsion ( 0.685, 3.522, -15.763) ( 0.685, 3.523, -15.757) ( 0.01, 0.02, 0.03) -177: oop ( 0.010, 0.195, -0.759) ( 0.010, 0.195, -0.758) ( 0.00, 0.00, 0.00) -177: vdw ( 19.014, 18.420, 4.425) ( 19.014, 18.420, 4.425) ( 0.00, 0.00, 0.00) -177: electro ( -2.560, 0.781, 0.056) ( -2.560, 0.781, 0.056) ( 0.00, 0.00, 0.00) -177: 16 (-27.321, 38.880, -5.682) (-27.282, 38.914, -5.673) ( 0.14, 0.09, 0.16) -177: bond ( 42.454, -0.705, 1.999) ( 42.484, -0.682, 2.001) ( 0.07, 1.62, 0.10) -177: angle (-46.803, 20.940, 4.807) (-46.795, 20.950, 4.808) ( 0.02, 0.05, 0.01) -177: torsion ( 0.606, 6.259, -22.040) ( 0.606, 6.259, -22.034) ( 0.00, 0.01, 0.03) -177: oop ( -0.035, -0.633, 2.435) ( -0.035, -0.633, 2.436) ( 0.00, 0.00, 0.03) -177: vdw (-23.572, 13.279, 7.220) (-23.571, 13.280, 7.220) ( 0.00, 0.01, 0.00) -177: electro ( 0.029, -0.261, -0.103) ( 0.029, -0.261, -0.103) ( 0.00, 0.00, 0.00) -177: 17 (-34.139, -6.910, -2.404) (-34.120, -6.891, -2.401) ( 0.06, 0.27, 0.15) -177: bond (-16.269, 56.492, 4.485) (-16.253, 56.504, 4.485) ( 0.10, 0.02, 0.00) -177: angle ( -8.391, -9.142, 8.465) ( -8.388, -9.137, 8.467) ( 0.04, 0.06, 0.02) -177: torsion ( -0.305, -1.435, 4.824) ( -0.305, -1.435, 4.825) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -6.781, -48.880, -28.596) ( -6.781, -48.878, -28.596) ( 0.00, 0.00, 0.00) -177: electro ( -2.393, -3.945, 8.418) ( -2.393, -3.945, 8.418) ( 0.00, 0.00, 0.00) -177: 18 (146.126, -63.992, -117.741) (146.152, -63.966, -117.715) ( 0.02, 0.04, 0.02) -177: bond ( 60.804, -67.609, -76.802) ( 60.822, -67.592, -76.783) ( 0.03, 0.03, 0.02) -177: angle ( 50.538, 6.452, -38.791) ( 50.546, 6.461, -38.783) ( 0.02, 0.14, 0.02) -177: torsion ( 1.410, -0.020, -3.542) ( 1.410, -0.020, -3.541) ( 0.02, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 31.773, -2.217, 1.567) ( 31.774, -2.217, 1.566) ( 0.00, 0.00, 0.00) -177: electro ( 1.601, -0.598, -0.174) ( 1.601, -0.598, -0.174) ( 0.00, 0.00, 0.00) -177: 19 (-12.259, -67.676, 112.616) (-12.232, -67.650, 112.643) ( 0.22, 0.04, 0.02) -177: bond ( -2.071, -43.907, 76.597) ( -2.053, -43.888, 76.616) ( 0.91, 0.04, 0.02) -177: angle (-16.897, -16.971, 31.218) (-16.889, -16.963, 31.226) ( 0.04, 0.04, 0.03) -177: torsion ( -1.851, -0.486, -0.491) ( -1.851, -0.485, -0.491) ( 0.01, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 9.091, -6.867, 5.637) ( 9.091, -6.867, 5.637) ( 0.00, 0.00, 0.00) -177: electro ( -0.531, 0.554, -0.344) ( -0.531, 0.554, -0.344) ( 0.00, 0.00, 0.00) -177: 20 (-413.734, -385.279, -145.698) (-413.703, -385.240, -145.691) ( 0.01, 0.01, 0.01) -177: bond (-403.589, -414.547, -130.803) (-403.566, -414.518, -130.800) ( 0.01, 0.01, 0.00) -177: angle ( 12.719, 44.244, -14.018) ( 12.726, 44.252, -14.017) ( 0.05, 0.02, 0.01) -177: torsion ( -3.504, 1.828, 4.666) ( -3.503, 1.828, 4.670) ( 0.03, 0.01, 0.08) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-22.891, -15.051, -5.706) (-22.890, -15.050, -5.706) ( 0.00, 0.00, 0.00) -177: electro ( 3.530, -1.753, 0.162) ( 3.530, -1.753, 0.162) ( 0.00, 0.00, 0.00) -177: 21 ( 69.031, 439.916, 27.194) ( 69.050, 439.947, 27.199) ( 0.03, 0.01, 0.02) -177: bond (105.109, 354.969, 20.611) (105.119, 354.998, 20.612) ( 0.01, 0.01, 0.01) -177: angle (-38.753, 59.524, -20.345) (-38.746, 59.526, -20.344) ( 0.02, 0.00, 0.00) -177: torsion (-12.418, 1.804, 34.038) (-12.418, 1.804, 34.040) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 19.702, 24.237, -7.723) ( 19.703, 24.238, -7.723) ( 0.01, 0.00, 0.00) -177: electro ( -4.609, -0.619, 0.613) ( -4.609, -0.619, 0.613) ( 0.00, 0.00, 0.00) -177: 22 (-319.638, -256.278, -99.435) (-319.607, -256.241, -99.429) ( 0.01, 0.01, 0.01) -177: bond (-309.224, -196.267, -103.821) (-309.200, -196.240, -103.818) ( 0.01, 0.01, 0.00) -177: angle ( 0.878, -118.814, 10.313) ( 0.885, -118.806, 10.312) ( 0.62, 0.01, 0.01) -177: torsion ( 0.525, -0.158, -1.178) ( 0.526, -0.158, -1.175) ( 0.02, 0.00, 0.22) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.918, 62.748, -5.117) (-12.918, 62.750, -5.117) ( 0.00, 0.00, 0.00) -177: electro ( 1.100, -3.786, 0.369) ( 1.100, -3.786, 0.369) ( 0.00, 0.00, 0.00) -177: 23 ( 60.304, 68.497, 13.003) ( 60.331, 68.534, 13.011) ( 0.05, 0.05, 0.06) -177: bond (141.796, -93.271, 59.722) (141.815, -93.242, 59.724) ( 0.01, 0.03, 0.00) -177: angle (-104.386, 137.818, -48.662) (-104.379, 137.825, -48.660) ( 0.01, 0.01, 0.00) -177: torsion ( 1.522, -0.256, -4.043) ( 1.522, -0.256, -4.039) ( 0.03, 0.00, 0.09) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 20.305, 23.042, 6.134) ( 20.305, 23.042, 6.134) ( 0.00, 0.00, 0.00) -177: electro ( 1.068, 1.164, -0.149) ( 1.068, 1.164, -0.149) ( 0.00, 0.00, 0.00) -177: 24 (-67.290, -9.475, -27.056) (-67.249, -9.439, -27.047) ( 0.06, 0.38, 0.04) -177: bond (-30.633, -25.999, -10.170) (-30.600, -25.974, -10.164) ( 0.11, 0.10, 0.06) -177: angle (-40.862, 34.218, -18.476) (-40.855, 34.229, -18.475) ( 0.02, 0.03, 0.01) -177: torsion ( -0.394, 0.036, 1.094) ( -0.393, 0.036, 1.097) ( 0.02, 0.00, 0.30) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 13.081, -11.814, 5.483) ( 13.082, -11.814, 5.483) ( 0.00, 0.00, 0.00) -177: electro ( -8.482, -5.916, -4.988) ( -8.482, -5.916, -4.988) ( 0.00, 0.00, 0.00) -177: 25 (301.981, -105.140, 116.200) (302.013, -105.103, 116.207) ( 0.01, 0.04, 0.01) -177: bond (247.377, -1.415, 95.326) (247.401, -1.391, 95.329) ( 0.01, 1.69, 0.00) -177: angle ( 9.935, -102.399, 11.221) ( 9.941, -102.388, 11.222) ( 0.07, 0.01, 0.01) -177: torsion ( 13.540, -2.349, -35.450) ( 13.541, -2.349, -35.447) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 30.680, -16.006, 36.690) ( 30.680, -16.003, 36.690) ( 0.00, 0.02, 0.00) -177: electro ( 0.449, 17.028, 8.413) ( 0.449, 17.028, 8.413) ( 0.00, 0.00, 0.00) -177: 26 (-48.127, -45.901, -29.735) (-48.099, -45.868, -29.729) ( 0.06, 0.07, 0.02) -177: bond (-163.266, 6.242, -62.884) (-163.245, 6.266, -62.882) ( 0.01, 0.38, 0.00) -177: angle (113.983, -50.151, 14.930) (113.990, -50.142, 14.932) ( 0.01, 0.02, 0.01) -177: torsion ( -0.811, -0.077, 1.712) ( -0.811, -0.077, 1.714) ( 0.02, 0.00, 0.10) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.135, -1.084, 16.039) ( 2.135, -1.084, 16.039) ( 0.00, 0.00, 0.00) -177: electro ( -0.168, -0.831, 0.468) ( -0.168, -0.831, 0.468) ( 0.00, 0.00, 0.00) -177: 27 (215.505, 204.878, 65.902) (215.528, 204.903, 65.906) ( 0.01, 0.01, 0.01) -177: bond (178.269, 51.348, 64.154) (178.290, 51.364, 64.157) ( 0.01, 0.03, 0.00) -177: angle ( 32.662, 155.314, 0.163) ( 32.664, 155.322, 0.163) ( 0.01, 0.01, 0.00) -177: torsion ( 0.325, -0.050, -0.859) ( 0.325, -0.050, -0.857) ( 0.01, 0.00, 0.12) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.602, -4.752, 2.472) ( 3.602, -4.752, 2.472) ( 0.01, 0.00, 0.00) -177: electro ( 0.647, 3.018, -0.028) ( 0.647, 3.018, -0.028) ( 0.00, 0.00, 0.00) -177: 28 ( 79.090, -164.187, 43.019) ( 79.122, -164.151, 43.028) ( 0.04, 0.02, 0.02) -177: bond ( 29.223, 52.556, 7.122) ( 29.247, 52.583, 7.125) ( 0.08, 0.05, 0.05) -177: angle ( 52.488, -224.762, 35.854) ( 52.495, -224.753, 35.856) ( 0.01, 0.00, 0.01) -177: torsion ( -0.555, 0.089, 1.476) ( -0.554, 0.089, 1.479) ( 0.02, 0.00, 0.19) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.194, 1.911, -1.050) ( -1.194, 1.911, -1.050) ( 0.00, 0.00, 0.00) -177: electro ( -0.872, 6.019, -0.383) ( -0.872, 6.019, -0.383) ( 0.00, 0.00, 0.00) -177: 29 (-19.992, 10.306, -8.017) (-19.972, 10.313, -8.013) ( 0.10, 0.07, 0.05) -177: bond (-23.634, 9.974, -9.891) (-23.614, 9.978, -9.888) ( 0.08, 0.04, 0.04) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24) -178: bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23) -178: angle ( -3.762, 9.525, -3.770) ( -3.759, 9.528, -3.769) ( 0.07, 0.03, 0.01) -178: torsion ( 2.060, -14.244, 5.167) ( 2.060, -14.244, 5.167) ( 0.00, 0.00, 0.00) -178: vdw ( 8.527, -9.343, -1.534) ( 8.528, -9.342, -1.534) ( 0.01, 0.01, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 47 ( 14.909, 24.069, -0.998) ( 14.921, 24.080, -0.985) ( 0.08, 0.04, 1.22) -178: bond (-19.186, 18.209, 19.946) (-19.177, 18.217, 19.955) ( 0.05, 0.05, 0.05) -178: angle (-10.140, -12.273, 1.458) (-10.138, -12.271, 1.460) ( 0.02, 0.02, 0.11) -178: torsion ( 1.713, -3.616, 4.947) ( 1.713, -3.616, 4.947) ( 0.00, 0.00, 0.00) -178: vdw ( 42.522, 21.749, -27.348) ( 42.523, 21.749, -27.347) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 ( 0.271, -6.369, -45.452) ( 0.284, -6.356, -45.443) ( 0.33, 0.21, 0.02) -178: bond ( 15.320, -16.319, -12.372) ( 15.330, -16.308, -12.365) ( 0.06, 0.07, 0.05) -178: angle ( -6.821, 10.229, -21.950) ( -6.819, 10.231, -21.947) ( 0.03, 0.02, 0.01) -178: torsion ( -4.990, 5.362, -13.259) ( -4.990, 5.362, -13.259) ( 0.00, 0.00, 0.00) -178: vdw ( -3.237, -5.641, 2.128) ( -3.237, -5.641, 2.128) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 ( 1.829, 5.218, 10.089) ( 1.832, 5.223, 10.115) ( 0.19, 0.10, 0.26) -178: bond ( 0.604, -2.066, 9.001) ( 0.604, -2.065, 9.027) ( 0.00, 0.06, 0.29) -178: angle (-16.609, 6.716, 2.648) (-16.606, 6.719, 2.648) ( 0.02, 0.05, 0.01) -178: torsion ( 8.906, -7.026, -2.203) ( 8.906, -7.026, -2.203) ( 0.00, 0.00, 0.00) -178: vdw ( 8.928, 7.594, 0.643) ( 8.928, 7.595, 0.643) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 (-11.640, 3.698, 15.971) (-11.634, 3.710, 15.987) ( 0.06, 0.32, 0.10) -178: bond ( -5.694, 8.448, 10.662) ( -5.690, 8.457, 10.677) ( 0.07, 0.11, 0.14) -178: angle ( 7.408, -8.795, 10.912) ( 7.411, -8.792, 10.914) ( 0.03, 0.02, 0.02) -178: torsion ( -7.136, 5.355, -8.045) ( -7.136, 5.355, -8.045) ( 0.00, 0.00, 0.00) -178: vdw ( -6.219, -1.310, 2.441) ( -6.218, -1.310, 2.441) ( 0.00, 0.03, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 ( 66.926, 4.468, -23.568) ( 66.934, 4.475, -23.545) ( 0.01, 0.16, 0.10) -178: bond (-15.111, 19.836, -44.913) (-15.108, 19.840, -44.892) ( 0.01, 0.02, 0.05) -178: angle (-11.684, -27.275, -8.122) (-11.681, -27.272, -8.122) ( 0.02, 0.01, 0.01) -178: torsion ( 8.855, -9.794, -7.309) ( 8.855, -9.794, -7.309) ( 0.00, 0.00, 0.00) -178: vdw ( 84.866, 21.701, 36.777) ( 84.869, 21.701, 36.777) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (-18.901, 20.130, 41.937) (-18.895, 20.135, 41.961) ( 0.03, 0.02, 0.06) -178: bond ( 8.042, -5.998, 22.303) ( 8.045, -5.996, 22.326) ( 0.04, 0.03, 0.10) -178: angle (-15.750, 30.338, 13.823) (-15.747, 30.341, 13.824) ( 0.02, 0.01, 0.00) -178: torsion ( -8.777, 2.120, 3.732) ( -8.777, 2.120, 3.732) ( 0.00, 0.01, 0.00) -178: vdw ( -2.416, -6.330, 2.079) ( -2.416, -6.330, 2.079) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11) -178: bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38) -177: angle ( 4.940, 12.856, 1.179) ( 4.940, 12.859, 1.179) ( 0.01, 0.03, 0.00) -177: torsion ( 0.275, -0.037, -0.696) ( 0.275, -0.037, -0.695) ( 0.00, 0.00, 0.05) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.348, -10.851, -0.672) ( -3.348, -10.850, -0.672) ( 0.00, 0.00, 0.00) -177: electro ( 1.774, -1.636, 2.064) ( 1.774, -1.636, 2.064) ( 0.00, 0.00, 0.00) -177: 30 ( 28.568, 118.247, 2.614) ( 28.595, 118.276, 2.641) ( 0.10, 0.02, 1.02) -177: bond ( 26.025, 1.138, 9.660) ( 26.044, 1.157, 9.680) ( 0.07, 1.67, 0.20) -177: angle ( -2.031, 105.588, -8.649) ( -2.023, 105.597, -8.642) ( 0.39, 0.01, 0.08) -177: torsion ( -0.265, 0.055, 0.711) ( -0.265, 0.055, 0.711) ( 0.00, 0.00, 0.03) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.833, 12.485, 0.837) ( 4.833, 12.485, 0.837) ( 0.00, 0.00, 0.00) -177: electro ( 0.006, -1.018, 0.054) ( 0.006, -1.018, 0.054) ( 0.00, 0.00, 0.00) -177: 31 (-118.008, -29.322, 76.846) (-117.980, -29.294, 76.872) ( 0.02, 0.09, 0.03) -177: bond (-60.072, 25.033, 41.153) (-60.053, 25.052, 41.171) ( 0.03, 0.07, 0.04) -177: angle (-57.334, -58.998, 31.573) (-57.325, -58.989, 31.580) ( 0.01, 0.01, 0.02) -177: torsion ( -0.243, 0.254, 1.067) ( -0.243, 0.254, 1.068) ( 0.01, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.358, 4.364, 3.091) ( -0.358, 4.364, 3.091) ( 0.00, 0.00, 0.00) -177: electro ( -0.002, 0.024, -0.038) ( -0.002, 0.024, -0.038) ( 0.00, 0.00, 0.00) -177: 32 ( 21.941, 96.497, -38.091) ( 21.968, 96.524, -38.065) ( 0.12, 0.03, 0.07) -177: bond ( 6.399, 78.046, -23.251) ( 6.418, 78.064, -23.233) ( 0.29, 0.02, 0.08) -177: angle ( 17.859, 16.298, -11.339) ( 17.867, 16.307, -11.331) ( 0.04, 0.05, 0.07) -177: torsion ( 0.103, 1.410, -0.517) ( 0.103, 1.410, -0.517) ( 0.00, 0.02, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.984, 0.260, -2.257) ( -1.984, 0.260, -2.257) ( 0.00, 0.00, 0.00) -177: electro ( -0.436, 0.483, -0.726) ( -0.436, 0.483, -0.726) ( 0.00, 0.00, 0.00) -177: 33 ( -0.203, -82.320, -65.334) ( -0.177, -82.294, -65.307) ( 0.54, 0.03, 0.04) -177: bond ( 0.483, -51.986, -43.271) ( 0.502, -51.967, -43.253) ( 0.92, 0.04, 0.04) -177: angle ( 0.825, -30.598, -10.208) ( 0.833, -30.590, -10.201) ( 0.59, 0.03, 0.07) -177: torsion ( 0.419, -0.019, 0.041) ( 0.420, -0.019, 0.041) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.518, 0.166, -11.482) ( -1.518, 0.166, -11.481) ( 0.00, 0.00, 0.00) -177: electro ( -0.414, 0.116, -0.413) ( -0.414, 0.116, -0.413) ( 0.00, 0.00, 0.00) -177: 34 ( 28.189, -56.951, -1.521) ( 28.193, -56.938, -1.518) ( 0.02, 0.02, 0.17) -177: bond ( 22.740, -62.102, 3.059) ( 22.742, -62.090, 3.059) ( 0.01, 0.02, 0.01) -177: angle ( 8.629, 2.796, -7.421) ( 8.631, 2.796, -7.419) ( 0.03, 0.01, 0.03) -177: torsion ( 0.979, 0.305, -1.082) ( 0.979, 0.305, -1.082) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.351, 1.650, 3.098) ( -4.351, 1.650, 3.098) ( 0.00, 0.00, 0.00) -177: electro ( 0.192, 0.402, 0.825) ( 0.192, 0.402, 0.825) ( 0.00, 0.00, 0.00) -177: 35 ( 23.961, 22.658, -58.454) ( 23.965, 22.662, -58.442) ( 0.01, 0.02, 0.02) -177: bond ( 15.695, 24.384, -60.652) ( 15.696, 24.386, -60.640) ( 0.01, 0.01, 0.02) -177: angle ( 12.639, -1.024, 2.860) ( 12.642, -1.022, 2.861) ( 0.02, 0.18, 0.02) -177: torsion ( -0.438, 0.017, -0.107) ( -0.438, 0.017, -0.107) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.537, -1.666, -1.662) ( -4.537, -1.666, -1.662) ( 0.00, 0.00, 0.00) -177: electro ( 0.603, 0.947, 1.106) ( 0.603, 0.947, 1.106) ( 0.00, 0.00, 0.00) -177: 36 ( 63.903, 1.291, -9.759) ( 63.917, 1.294, -9.756) ( 0.02, 0.20, 0.03) -177: bond ( 65.790, -3.836, -9.623) ( 65.804, -3.836, -9.622) ( 0.02, 0.01, 0.01) -177: angle ( -0.500, 5.235, -5.508) ( -0.500, 5.237, -5.506) ( 0.00, 0.04, 0.04) -177: torsion ( -0.009, -0.753, 0.237) ( -0.009, -0.753, 0.237) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.878, 0.527, 4.101) ( -0.878, 0.527, 4.101) ( 0.00, 0.00, 0.00) -177: electro ( -0.499, 0.119, 1.034) ( -0.499, 0.119, 1.034) ( 0.00, 0.00, 0.00) -177: 37 ( -9.271, 60.648, -9.108) ( -9.268, 60.661, -9.105) ( 0.04, 0.02, 0.03) -177: bond (-17.431, 62.884, -7.653) (-17.430, 62.897, -7.652) ( 0.01, 0.02, 0.01) -177: angle ( 8.734, 1.467, -7.843) ( 8.736, 1.467, -7.841) ( 0.02, 0.01, 0.03) -177: torsion ( 1.973, 0.481, -0.542) ( 1.973, 0.481, -0.542) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.279, -4.010, 5.533) ( -2.279, -4.010, 5.533) ( 0.00, 0.00, 0.00) -177: electro ( -0.268, -0.174, 1.397) ( -0.268, -0.174, 1.397) ( 0.00, 0.00, 0.00) -177: 38 (-16.458, -18.347, 59.777) (-16.455, -18.343, 59.789) ( 0.02, 0.02, 0.02) -177: bond (-14.915, -23.631, 60.460) (-14.914, -23.629, 60.472) ( 0.01, 0.01, 0.02) -177: angle ( -6.543, 3.669, -0.179) ( -6.540, 3.671, -0.179) ( 0.04, 0.05, 0.01) -177: torsion ( 0.344, -0.544, -0.128) ( 0.344, -0.544, -0.128) ( 0.00, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 3.903, 1.685, -0.006) ( 3.903, 1.685, -0.006) ( 0.00, 0.00, 0.00) -177: electro ( 0.753, 0.475, -0.371) ( 0.753, 0.475, -0.371) ( 0.00, 0.00, 0.00) -177: 39 (-25.095, 56.685, 3.665) (-25.091, 56.698, 3.668) ( 0.02, 0.02, 0.07) -177: bond (-22.755, 61.554, -3.326) (-22.753, 61.566, -3.326) ( 0.01, 0.02, 0.01) -177: angle ( -9.216, -3.000, 7.499) ( -9.213, -3.000, 7.501) ( 0.02, 0.01, 0.03) -177: torsion ( -0.769, -0.189, 1.757) ( -0.769, -0.189, 1.757) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.660, -1.802, -2.186) ( 6.660, -1.802, -2.186) ( 0.00, 0.00, 0.00) -177: electro ( 0.985, 0.123, -0.078) ( 0.985, 0.123, -0.078) ( 0.00, 0.00, 0.00) -177: 40 (-65.919, -0.873, 16.880) (-65.906, -0.870, 16.884) ( 0.02, 0.22, 0.02) -177: bond (-66.810, 3.375, 10.478) (-66.796, 3.376, 10.478) ( 0.02, 0.01, 0.01) -177: angle ( 1.413, -5.003, 10.616) ( 1.413, -5.001, 10.618) ( 0.01, 0.04, 0.02) -177: torsion ( -0.080, -0.246, -0.431) ( -0.080, -0.246, -0.431) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.119, -0.016, -3.644) ( -0.119, -0.016, -3.644) ( 0.00, 0.00, 0.00) -177: electro ( -0.323, 1.018, -0.138) ( -0.323, 1.018, -0.138) ( 0.00, 0.00, 0.00) -177: 41 ( 12.030, -60.568, 14.896) ( 12.034, -60.555, 14.899) ( 0.03, 0.02, 0.02) -177: bond ( 18.258, -63.191, 7.895) ( 18.259, -63.178, 7.896) ( 0.01, 0.02, 0.01) -177: angle ( -7.961, -0.960, 10.725) ( -7.959, -0.960, 10.727) ( 0.02, 0.02, 0.02) -177: torsion ( -0.871, -0.147, 0.836) ( -0.871, -0.147, 0.836) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.556, 3.027, -5.023) ( 2.556, 3.028, -5.023) ( 0.00, 0.00, 0.00) -177: electro ( 0.049, 0.702, 0.463) ( 0.049, 0.702, 0.463) ( 0.00, 0.00, 0.00) -178: angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02) -178: torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00) -178: vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 (-15.234, -2.793, -16.466) (-15.230, -2.789, -16.439) ( 0.02, 0.13, 0.17) -178: bond ( 0.489, -0.125, -5.592) ( 0.489, -0.125, -5.564) ( 0.01, 0.00, 0.49) -178: angle ( -0.277, -2.344, 0.028) ( -0.274, -2.342, 0.028) ( 0.07, 0.12, 0.00) -178: torsion (-15.165, -2.831, -1.270) (-15.165, -2.831, -1.270) ( 0.00, 0.01, 0.00) -178: vdw ( -0.280, 2.507, -9.633) ( -0.280, 2.508, -9.633) ( 0.00, 0.02, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 (-35.014, -23.448, -13.773) (-34.988, -23.444, -13.767) ( 0.07, 0.02, 0.04) -178: bond (-42.421, -3.708, -12.496) (-42.395, -3.708, -12.494) ( 0.06, 0.00, 0.02) -178: angle ( 2.620, -44.077, 4.186) ( 2.620, -44.074, 4.190) ( 0.01, 0.01, 0.09) -178: torsion ( 1.119, 1.922, -4.368) ( 1.119, 1.922, -4.368) ( 0.00, 0.00, 0.00) -178: vdw ( 3.668, 22.415, -1.095) ( 3.668, 22.416, -1.095) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 ( -5.812, -27.433, 37.928) ( -5.808, -27.429, 37.955) ( 0.07, 0.02, 0.07) -178: bond ( 0.956, 6.372, 29.517) ( 0.956, 6.373, 29.544) ( 0.01, 0.02, 0.09) -178: angle ( 6.708, -34.340, 7.190) ( 6.712, -34.336, 7.190) ( 0.06, 0.01, 0.00) -178: torsion ( -5.135, -3.628, 0.949) ( -5.135, -3.628, 0.949) ( 0.00, 0.00, 0.00) -178: vdw ( -8.342, 4.162, 0.272) ( -8.341, 4.162, 0.272) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 ( 24.496, -2.483, -6.484) ( 24.503, -2.464, -6.474) ( 0.03, 0.75, 0.15) -178: bond ( 2.792, 5.902, -3.640) ( 2.795, 5.919, -3.634) ( 0.14, 0.29, 0.18) -178: angle ( 24.017, -16.515, -8.425) ( 24.020, -16.514, -8.422) ( 0.01, 0.01, 0.04) -178: torsion ( 3.410, 1.056, 4.344) ( 3.410, 1.056, 4.344) ( 0.00, 0.00, 0.00) -178: vdw ( -5.722, 7.074, 1.237) ( -5.722, 7.074, 1.237) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 ( -1.265, -41.556, -20.451) ( -1.253, -41.537, -20.446) ( 0.92, 0.05, 0.02) -178: bond ( 19.836, -27.005, -6.315) ( 19.845, -26.988, -6.314) ( 0.05, 0.06, 0.01) -178: angle (-27.049, -17.025, -12.251) (-27.047, -17.024, -12.247) ( 0.01, 0.01, 0.03) -178: torsion ( 0.947, 1.352, -2.804) ( 0.947, 1.352, -2.804) ( 0.00, 0.00, 0.00) -178: vdw ( 5.002, 1.122, 0.919) ( 5.002, 1.123, 0.919) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 (-12.302, 15.241, -22.467) (-12.293, 15.260, -22.460) ( 0.07, 0.13, 0.03) -178: bond ( 5.921, 10.746, -5.413) ( 5.926, 10.764, -5.409) ( 0.09, 0.17, 0.08) -178: angle (-24.933, 2.911, -21.522) (-24.930, 2.913, -21.519) ( 0.01, 0.05, 0.01) -178: torsion ( -1.179, 1.820, 2.330) ( -1.179, 1.820, 2.331) ( 0.00, 0.00, 0.00) -178: vdw ( 7.889, -0.236, 2.137) ( 7.889, -0.236, 2.137) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 (-22.289, -13.877, 21.831) (-22.285, -13.872, 21.858) ( 0.02, 0.03, 0.12) -178: bond ( -0.454, 2.644, 18.216) ( -0.454, 2.645, 18.243) ( 0.00, 0.02, 0.15) -178: angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01) -178: torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00) -178: vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00) -177: 42 ( -9.460, 56.170, 5.244) ( -9.457, 56.183, 5.247) ( 0.04, 0.02, 0.05) -177: bond (-16.292, 56.900, -2.500) (-16.291, 56.913, -2.500) ( 0.01, 0.02, 0.01) -177: angle ( 9.866, 3.363, 12.263) ( 9.868, 3.363, 12.266) ( 0.02, 0.00, 0.02) -177: torsion ( -0.024, -0.006, 0.020) ( -0.023, -0.006, 0.020) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -2.417, -3.477, -3.780) ( -2.417, -3.477, -3.780) ( 0.00, 0.00, 0.00) -177: electro ( -0.594, -0.611, -0.759) ( -0.594, -0.611, -0.759) ( 0.00, 0.00, 0.00) -177: 43 ( 58.073, -1.976, 2.889) ( 58.087, -1.973, 2.891) ( 0.02, 0.13, 0.10) -177: bond ( 58.666, -3.179, -7.229) ( 58.680, -3.178, -7.228) ( 0.02, 0.01, 0.01) -177: angle ( 1.855, 1.963, 14.192) ( 1.855, 1.965, 14.195) ( 0.00, 0.11, 0.02) -177: torsion ( 0.010, -0.247, 0.188) ( 0.010, -0.247, 0.188) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.755, -0.423, -3.552) ( -1.755, -0.423, -3.552) ( 0.00, 0.00, 0.00) -177: electro ( -0.703, -0.090, -0.712) ( -0.703, -0.090, -0.712) ( 0.00, 0.00, 0.00) -177: 44 ( -2.553, -17.136, 55.620) ( -2.550, -17.132, 55.633) ( 0.12, 0.02, 0.02) -177: bond (-11.943, -20.711, 54.183) (-11.942, -20.709, 54.195) ( 0.01, 0.01, 0.02) -177: angle ( 12.833, 4.621, 4.594) ( 12.835, 4.623, 4.595) ( 0.02, 0.04, 0.01) -177: torsion ( 0.297, -0.227, -0.021) ( 0.297, -0.227, -0.021) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.070, -0.743, -2.352) ( -3.070, -0.743, -2.352) ( 0.00, 0.00, 0.00) -177: electro ( -0.671, -0.076, -0.784) ( -0.671, -0.076, -0.784) ( 0.00, 0.00, 0.00) -177: 45 ( 27.102, 34.168, 8.332) ( 27.110, 34.177, 8.334) ( 0.03, 0.03, 0.02) -177: bond ( 31.075, 30.987, 6.962) ( 31.082, 30.994, 6.962) ( 0.02, 0.02, 0.01) -177: angle ( -4.082, 3.876, 0.958) ( -4.081, 3.877, 0.958) ( 0.04, 0.04, 0.01) -177: torsion ( -0.015, 0.166, -0.674) ( -0.015, 0.166, -0.673) ( 0.00, 0.00, 0.09) -177: oop ( 0.003, -0.054, 0.224) ( 0.003, -0.054, 0.224) ( 0.00, 0.00, 0.00) -177: vdw ( 1.670, -2.499, 0.018) ( 1.670, -2.499, 0.018) ( 0.01, 0.00, 0.00) -177: electro ( -1.550, 1.693, 0.844) ( -1.550, 1.693, 0.844) ( 0.00, 0.00, 0.00) -177: 46 ( 1.997, 42.527, 11.125) ( 2.002, 42.540, 11.127) ( 0.24, 0.03, 0.02) -177: bond ( -7.218, 36.059, 9.415) ( -7.217, 36.072, 9.416) ( 0.01, 0.04, 0.01) -177: angle ( 33.747, 6.444, 1.182) ( 33.751, 6.444, 1.182) ( 0.01, 0.00, 0.00) -177: torsion ( 0.021, -0.670, 2.582) ( 0.021, -0.670, 2.583) ( 0.00, 0.01, 0.05) -177: oop ( 0.010, -0.092, 0.361) ( 0.010, -0.092, 0.361) ( 0.00, 0.00, 0.00) -177: vdw (-23.961, -0.589, -2.766) (-23.960, -0.589, -2.766) ( 0.00, 0.00, 0.00) -177: electro ( -0.603, 1.374, 0.352) ( -0.603, 1.374, 0.352) ( 0.00, 0.00, 0.00) -177: 47 ( 9.288, -38.945, -13.120) ( 9.293, -38.932, -13.118) ( 0.05, 0.03, 0.02) -177: bond ( 11.188, -38.851, -10.799) ( 11.189, -38.839, -10.798) ( 0.01, 0.03, 0.01) -177: angle ( 14.206, 3.896, 0.711) ( 14.210, 3.896, 0.711) ( 0.02, 0.01, 0.00) -177: torsion ( -0.076, 1.280, -4.685) ( -0.076, 1.281, -4.684) ( 0.00, 0.01, 0.03) -177: oop ( 0.019, 0.262, -0.924) ( 0.019, 0.262, -0.924) ( 0.00, 0.00, 0.01) -177: vdw (-16.315, -5.485, 2.850) (-16.314, -5.485, 2.850) ( 0.00, 0.00, 0.00) -177: electro ( 0.265, -0.047, -0.273) ( 0.265, -0.047, -0.273) ( 0.00, 0.00, 0.00) -177: 48 (-60.403, -5.035, 21.722) (-60.390, -5.032, 21.726) ( 0.02, 0.06, 0.01) -177: bond (-64.105, -1.676, 15.103) (-64.092, -1.676, 15.104) ( 0.02, 0.02, 0.01) -177: angle ( 1.444, -3.785, 5.707) ( 1.444, -3.783, 5.710) ( 0.01, 0.06, 0.04) -177: torsion ( 0.505, 0.134, 2.158) ( 0.505, 0.134, 2.158) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.001, 0.692, -0.603) ( -0.001, 0.692, -0.603) ( 0.00, 0.00, 0.00) -177: electro ( 1.754, -0.400, -0.643) ( 1.754, -0.400, -0.643) ( 0.00, 0.00, 0.00) -177: 49 ( 6.656, 15.165, 51.683) ( 6.661, 15.170, 51.692) ( 0.08, 0.03, 0.02) -177: bond ( 22.852, 22.698, 38.776) ( 22.855, 22.701, 38.784) ( 0.01, 0.01, 0.02) -177: angle (-29.656, -3.057, 19.263) (-29.655, -3.055, 19.263) ( 0.01, 0.07, 0.00) -177: torsion ( 0.273, 0.567, -0.493) ( 0.274, 0.567, -0.493) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 11.331, -3.920, -4.538) ( 11.332, -3.920, -4.538) ( 0.00, 0.00, 0.00) -177: electro ( 1.856, -1.123, -1.324) ( 1.856, -1.123, -1.324) ( 0.00, 0.00, 0.00) -177: 50 (-19.312, 60.730, -2.431) (-19.308, 60.742, -2.429) ( 0.02, 0.02, 0.11) -177: bond (-22.985, 58.803, 4.459) (-22.983, 58.816, 4.459) ( 0.01, 0.02, 0.01) -177: angle ( 3.694, 2.016, -7.548) ( 3.695, 2.016, -7.546) ( 0.05, 0.01, 0.03) -177: torsion ( 0.076, 0.028, 0.025) ( 0.076, 0.028, 0.025) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.302, -0.163, 0.422) ( -0.302, -0.163, 0.422) ( 0.00, 0.00, 0.00) -177: electro ( 0.205, 0.045, 0.211) ( 0.205, 0.045, 0.211) ( 0.00, 0.00, 0.00) -177: 51 ( 53.698, 9.523, -25.687) ( 53.711, 9.525, -25.684) ( 0.02, 0.03, 0.01) -177: bond ( 54.442, 4.355, -16.447) ( 54.455, 4.355, -16.445) ( 0.02, 0.01, 0.01) -177: angle ( -6.098, 11.773, -17.075) ( -6.098, 11.775, -17.073) ( 0.00, 0.02, 0.01) -177: torsion ( -0.007, -0.072, -0.041) ( -0.007, -0.072, -0.041) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 4.822, -6.594, 7.573) ( 4.822, -6.594, 7.573) ( 0.00, 0.00, 0.00) -177: electro ( 0.538, 0.061, 0.303) ( 0.538, 0.061, 0.303) ( 0.00, 0.00, 0.00) -177: 52 (-27.923, -23.350, -51.173) (-27.918, -23.345, -51.164) ( 0.02, 0.02, 0.02) -177: bond (-31.596, -29.504, -46.330) (-31.592, -29.500, -46.323) ( 0.01, 0.01, 0.02) -177: angle ( 3.410, 6.639, -6.557) ( 3.412, 6.641, -6.556) ( 0.04, 0.03, 0.02) -177: torsion ( -0.166, 0.111, 0.042) ( -0.166, 0.111, 0.042) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.262, -0.833, 1.812) ( 0.262, -0.833, 1.812) ( 0.00, 0.00, 0.00) -177: electro ( 0.167, 0.237, -0.139) ( 0.167, 0.237, -0.139) ( 0.00, 0.00, 0.00) -177: 53 ( 12.631, -21.243, -9.249) ( 12.635, -21.226, -9.248) ( 0.03, 0.08, 0.01) -177: bond ( 1.828, -15.373, 2.162) ( 1.828, -15.357, 2.162) ( 0.01, 0.11, 0.01) -177: angle ( 8.565, 1.417, 2.819) ( 8.568, 1.417, 2.819) ( 0.04, 0.01, 0.02) -177: torsion ( 1.344, -0.306, -3.313) ( 1.344, -0.306, -3.312) ( 0.01, 0.00, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.500, 1.282, 1.201) ( 0.500, 1.282, 1.201) ( 0.00, 0.00, 0.00) -177: electro ( 0.394, -8.262, -12.118) ( 0.394, -8.262, -12.118) ( 0.00, 0.00, 0.00) -177: 54 (-14.784, -53.918, -1.022) (-14.780, -53.905, -1.020) ( 0.03, 0.02, 0.23) -177: bond (-18.551, -53.271, -2.633) (-18.549, -53.258, -2.632) ( 0.01, 0.02, 0.01) -177: angle ( 1.160, -0.437, 0.650) ( 1.162, -0.437, 0.652) ( 0.18, 0.01, 0.13) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.402, -0.248, 0.900) ( 2.402, -0.248, 0.900) ( 0.00, 0.00, 0.00) -177: electro ( 0.204, 0.038, 0.061) ( 0.204, 0.038, 0.061) ( 0.00, 0.00, 0.00) -177: 55 (-30.552, 23.822, 40.548) (-30.546, 23.827, 40.555) ( 0.02, 0.02, 0.02) -177: bond (-33.370, 29.535, 35.300) (-33.365, 29.539, 35.305) ( 0.02, 0.01, 0.02) -177: angle ( -0.150, -6.357, 5.176) ( -0.149, -6.355, 5.177) ( 0.02, 0.02, 0.03) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 2.225, 1.329, -0.281) ( 2.225, 1.329, -0.281) ( 0.00, 0.00, 0.00) -177: electro ( 0.743, -0.686, 0.354) ( 0.743, -0.686, 0.354) ( 0.00, 0.00, 0.00) -177: 56 ( 4.719, 16.441, -53.633) ( 4.722, 16.445, -53.621) ( 0.06, 0.03, 0.02) -177: bond ( -0.778, 22.587, -52.280) ( -0.778, 22.589, -52.268) ( 0.02, 0.01, 0.02) -177: angle ( 3.260, -6.806, -2.990) ( 3.263, -6.805, -2.989) ( 0.07, 0.02, 0.01) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 1.444, 1.315, 1.369) ( 1.444, 1.315, 1.369) ( 0.00, 0.00, 0.00) -177: electro ( 0.792, -0.655, 0.268) ( 0.792, -0.655, 0.268) ( 0.00, 0.00, 0.00) -177: 57 ( -1.732, -47.778, -45.510) ( -1.730, -47.767, -45.503) ( 0.15, 0.02, 0.01) -177: bond ( 3.795, -54.841, -38.148) ( 3.796, -54.832, -38.144) ( 0.01, 0.02, 0.01) -177: angle ( -2.631, 5.826, -8.640) ( -2.629, 5.827, -8.638) ( 0.08, 0.01, 0.02) -177: torsion ( 0.589, -0.017, 0.083) ( 0.589, -0.017, 0.083) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -4.066, 1.758, 0.897) ( -4.066, 1.758, 0.897) ( 0.00, 0.00, 0.00) -177: electro ( 0.581, -0.504, 0.299) ( 0.581, -0.504, 0.299) ( 0.00, 0.00, 0.00) -177: 58 ( 50.420, 36.227, -10.971) ( 50.432, 36.232, -10.968) ( 0.02, 0.01, 0.03) -177: bond ( 55.952, 31.133, -6.287) ( 55.963, 31.136, -6.286) ( 0.02, 0.01, 0.01) -177: angle ( -2.282, 2.522, -7.819) ( -2.282, 2.523, -7.817) ( 0.02, 0.07, 0.03) -177: torsion ( 0.052, -0.097, -0.018) ( 0.052, -0.097, -0.018) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -3.740, 3.140, 2.809) ( -3.740, 3.140, 2.809) ( 0.00, 0.00, 0.00) -177: electro ( 0.439, -0.470, 0.344) ( 0.439, -0.470, 0.344) ( 0.00, 0.00, 0.00) -177: 59 (-56.455, -35.574, 6.114) (-56.444, -35.569, 6.117) ( 0.02, 0.02, 0.05) -177: bond (-59.090, -35.589, 6.014) (-59.080, -35.585, 6.015) ( 0.02, 0.01, 0.01) -177: angle ( 1.971, -2.844, 2.547) ( 1.971, -2.842, 2.550) ( 0.03, 0.05, 0.09) -177: torsion ( -0.002, -0.041, -0.260) ( -0.002, -0.041, -0.260) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.254, 2.953, -2.641) ( 0.254, 2.953, -2.641) ( 0.00, 0.00, 0.00) -177: electro ( 0.412, -0.053, 0.454) ( 0.412, -0.053, 0.454) ( 0.00, 0.00, 0.00) -177: 60 ( 50.380, -43.074, 21.150) ( 50.389, -43.067, 21.153) ( 0.02, 0.02, 0.02) -177: bond ( 52.215, -43.110, 20.266) ( 52.222, -43.104, 20.268) ( 0.02, 0.01, 0.01) -177: angle ( -0.583, -0.346, 0.764) ( -0.582, -0.345, 0.766) ( 0.05, 0.05, 0.17) -177: torsion ( -1.138, -1.119, 0.554) ( -1.138, -1.119, 0.554) ( 0.01, 0.01, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.230, 1.391, -0.524) ( -0.230, 1.391, -0.524) ( 0.00, 0.00, 0.00) -177: electro ( 0.117, 0.110, 0.090) ( 0.117, 0.110, 0.090) ( 0.00, 0.00, 0.00) -177: 61 ( -6.760, -9.653, 62.290) ( -6.757, -9.649, 62.303) ( 0.04, 0.04, 0.02) -177: bond ( -5.707, -18.261, 60.173) ( -5.707, -18.260, 60.185) ( 0.01, 0.01, 0.02) -177: angle ( -2.134, 9.751, 2.757) ( -2.132, 9.754, 2.757) ( 0.09, 0.02, 0.01) -177: torsion ( 0.825, -0.029, 0.070) ( 0.825, -0.029, 0.070) ( 0.01, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.163, -1.019, -0.626) ( 0.163, -1.019, -0.626) ( 0.00, 0.00, 0.00) -177: electro ( 0.093, -0.096, -0.083) ( 0.093, -0.096, -0.083) ( 0.00, 0.00, 0.00) -177: 62 ( 48.800, 36.802, -0.913) ( 48.811, 36.808, -0.910) ( 0.02, 0.02, 0.23) -177: bond ( 52.179, 33.691, -4.765) ( 52.189, 33.695, -4.765) ( 0.02, 0.01, 0.01) -177: angle ( -2.735, 5.228, 7.025) ( -2.734, 5.229, 7.028) ( 0.02, 0.03, 0.03) -177: torsion ( -0.332, 0.433, -0.571) ( -0.332, 0.433, -0.571) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.358, -2.314, -2.542) ( -0.358, -2.314, -2.542) ( 0.00, 0.00, 0.00) -177: electro ( 0.045, -0.235, -0.060) ( 0.045, -0.235, -0.060) ( 0.00, 0.00, 0.00) -177: 63 (-44.626, 39.990, -8.474) (-44.617, 39.997, -8.471) ( 0.02, 0.02, 0.04) -177: bond (-46.989, 36.366, -12.293) (-46.980, 36.371, -12.293) ( 0.02, 0.01, 0.01) -177: angle ( 1.890, 6.515, 12.055) ( 1.890, 6.517, 12.057) ( 0.04, 0.02, 0.02) -177: torsion ( -0.548, -0.498, 0.621) ( -0.548, -0.498, 0.621) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.844, -2.227, -8.803) ( 0.844, -2.227, -8.803) ( 0.00, 0.00, 0.00) -177: electro ( 0.176, -0.165, -0.054) ( 0.176, -0.165, -0.054) ( 0.00, 0.00, 0.00) -177: ok 36 # gradients -177: ok 37 # energy -177: -177: V A L I D A T E G R A D I E N T S -177: -177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -177: ---------------------------------------------------------------------------------------- -177: 1 (217.044, -41.967, 0.965) (217.081, -41.921, 0.968) ( 0.02, 0.11, 0.32) -177: bond ( 98.283, -136.446, 0.429) ( 98.310, -136.411, 0.430) ( 0.03, 0.03, 0.03) -177: angle (108.109, 94.020, -0.224) (108.119, 94.030, -0.224) ( 0.01, 0.01, 0.00) -177: torsion ( -0.000, 0.002, 0.769) ( -0.000, 0.002, 0.772) ( 0.00, 0.00, 0.21) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 6.972, 1.025, -0.006) ( 6.972, 1.026, -0.006) ( 0.00, 0.02, 0.00) -177: electro ( 3.680, -0.569, -0.004) ( 3.680, -0.569, -0.004) ( 0.00, 0.00, 0.00) -177: 2 (-47.166, -62.201, 0.047) (-47.133, -62.163, 0.053) ( 0.07, 0.06, 0.03) -177: bond ( 2.183, -37.674, -0.047) ( 2.207, -37.646, -0.047) ( 1.12, 0.07, 0.00) -177: angle (-48.885, -24.699, 0.210) (-48.876, -24.689, 0.211) ( 0.02, 0.04, 0.03) -177: torsion ( -0.000, -0.001, -0.116) ( -0.000, -0.001, -0.111) ( 0.00, 0.00, 0.06) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -0.464, 0.172, -0.000) ( -0.464, 0.172, -0.000) ( 0.00, 0.00, 0.00) -177: 3 ( -0.007, -0.199, -0.169) ( 0.025, -0.163, -0.163) ( 0.02, 0.71, 0.09) -177: bond ( -8.735, 15.518, 0.028) ( -8.712, 15.547, 0.027) ( 0.27, 0.18, 0.00) -177: angle ( 32.220, -21.912, -0.057) ( 32.229, -21.905, -0.057) ( 0.03, 0.03, 0.00) -177: torsion ( -0.000, 0.000, -0.167) ( -0.000, 0.000, -0.162) ( 0.00, 0.00, 0.10) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-21.286, 6.216, 0.027) (-21.286, 6.216, 0.027) ( 0.00, 0.00, 0.00) -177: electro ( -2.206, -0.021, 0.001) ( -2.206, -0.021, 0.001) ( 0.00, 0.00, 0.00) -177: 4 ( 48.113, 21.924, -0.078) ( 48.140, 21.952, -0.052) ( 0.06, 0.12, 0.21) -177: bond ( 5.579, 9.409, -0.160) ( 5.598, 9.427, -0.141) ( 0.34, 0.20, 0.30) -177: angle ( 55.601, 17.739, -0.020) ( 55.610, 17.748, -0.014) ( 0.02, 0.05, 0.01) -177: torsion ( 0.000, -0.000, 0.125) ( 0.000, -0.000, 0.125) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-12.294, -5.214, -0.022) (-12.294, -5.214, -0.022) ( 0.00, 0.00, 0.00) -177: electro ( -0.773, -0.009, -0.001) ( -0.773, -0.009, -0.001) ( 0.00, 0.00, 0.00) -177: 5 ( 32.755, -22.139, -0.348) ( 32.766, -22.118, -0.348) ( 0.03, 0.10, 0.02) -177: bond ( -4.057, -6.858, -0.005) ( -4.050, -6.838, -0.005) ( 0.17, 0.29, 0.00) -177: angle ( -2.186, 1.292, -0.127) ( -2.183, 1.293, -0.127) ( 0.14, 0.08, 0.00) -177: torsion ( 0.001, -0.000, -0.181) ( 0.001, -0.000, -0.180) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 38.247, -9.107, -0.046) ( 38.248, -9.107, -0.046) ( 0.00, 0.00, 0.00) -177: electro ( 0.751, -7.466, 0.010) ( 0.751, -7.466, 0.010) ( 0.00, 0.00, 0.00) -177: 6 (-165.539, 22.277, -0.538) (-165.515, 22.298, -0.537) ( 0.01, 0.09, 0.04) -177: bond (-102.426, 142.178, -0.414) (-102.405, 142.193, -0.414) ( 0.02, 0.01, 0.02) -177: angle (-102.464, -133.859, 0.470) (-102.461, -133.854, 0.469) ( 0.00, 0.00, 0.05) -177: torsion ( -0.000, -0.002, -0.668) ( -0.000, -0.002, -0.667) ( 0.00, 0.00, 0.08) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 44.794, 13.953, 0.080) ( 44.796, 13.953, 0.080) ( 0.00, 0.00, 0.00) -177: electro ( -5.443, 0.007, -0.005) ( -5.443, 0.007, -0.005) ( 0.00, 0.00, 0.00) -177: 7 (-20.820, 26.022, 0.060) (-20.805, 26.025, 0.061) ( 0.07, 0.01, 0.01) -177: bond (-20.292, 0.224, 0.019) (-20.278, 0.223, 0.019) ( 0.07, 0.00, 0.00) -177: angle ( 0.222, 20.146, 0.024) ( 0.222, 20.149, 0.024) ( 0.00, 0.02, 0.00) -177: torsion ( 0.000, -0.000, 0.009) ( 0.000, -0.000, 0.010) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.726, 5.394, 0.008) ( -1.726, 5.394, 0.008) ( 0.00, 0.00, 0.00) -177: electro ( 0.976, 0.259, 0.001) ( 0.976, 0.259, 0.001) ( 0.00, 0.00, 0.00) -177: 8 (-23.697, 38.579, 0.065) (-23.690, 38.590, 0.066) ( 0.03, 0.03, 0.01) -177: bond ( 10.313, 17.407, 0.011) ( 10.317, 17.417, 0.011) ( 0.04, 0.06, 0.00) -177: angle (-17.330, 10.263, 0.028) (-17.328, 10.264, 0.028) ( 0.01, 0.01, 0.00) -177: torsion ( -0.000, 0.000, -0.005) ( -0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-19.009, 11.655, 0.032) (-19.008, 11.656, 0.032) ( 0.00, 0.00, 0.00) -177: electro ( 2.329, -0.747, -0.001) ( 2.329, -0.747, -0.001) ( 0.00, 0.00, 0.00) -177: 9 (-41.100, -31.821, -0.090) (-41.092, -31.812, -0.088) ( 0.02, 0.03, 0.02) -177: bond ( 3.583, -4.301, -0.008) ( 3.589, -4.293, -0.008) ( 0.16, 0.19, 0.00) -177: angle (-11.835, -9.893, -0.020) (-11.834, -9.892, -0.018) ( 0.01, 0.01, 0.00) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-34.686, -18.266, -0.067) (-34.685, -18.266, -0.067) ( 0.00, 0.00, 0.00) -177: electro ( 1.838, 0.640, 0.005) ( 1.838, 0.640, 0.005) ( 0.00, 0.00, 0.00) -177: 10 ( -8.246, -17.014, 1.017) ( -8.240, -17.012, 1.027) ( 0.07, 0.01, 0.99) -177: bond ( -3.280, -0.271, 4.647) ( -3.275, -0.271, 4.656) ( 0.14, 0.00, 0.20) -177: angle ( -5.220, -13.791, -4.475) ( -5.218, -13.789, -4.474) ( 0.03, 0.02, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.507, -2.830, 0.968) ( -0.507, -2.830, 0.968) ( 0.00, 0.00, 0.00) -177: electro ( 0.762, -0.121, -0.123) ( 0.762, -0.121, -0.123) ( 0.00, 0.00, 0.00) -177: 11 ( -8.139, -17.024, -0.916) ( -8.133, -17.022, -0.906) ( 0.08, 0.01, 0.92) -177: bond ( -3.185, -0.252, -4.513) ( -3.180, -0.252, -4.504) ( 0.15, 0.00, 0.21) -177: angle ( -5.204, -13.823, 4.447) ( -5.203, -13.821, 4.447) ( 0.03, 0.02, 0.02) -177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.510, -2.828, -0.973) ( -0.510, -2.827, -0.973) ( 0.00, 0.00, 0.00) -177: electro ( 0.759, -0.122, 0.123) ( 0.759, -0.122, 0.123) ( 0.00, 0.00, 0.00) -177: 12 ( 16.579, 83.343, -0.081) ( 16.595, 83.346, -0.081) ( 0.09, 0.00, 0.00) -177: bond ( 21.865, 0.904, -0.025) ( 21.880, 0.904, -0.025) ( 0.07, 0.01, 0.00) -177: angle ( -3.076, 74.463, -0.266) ( -3.076, 74.465, -0.267) ( 0.00, 0.00, 0.01) -177: torsion ( 0.000, 0.001, 0.216) ( 0.000, 0.001, 0.216) ( 0.00, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: electro ( -2.210, 7.976, -0.006) ( -2.210, 7.976, -0.006) ( 0.00, 0.00, 0.00) -177: ok 38 # gradients -177: 1..38 -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 61 (-39.791, -21.672, 6.376) (-39.767, -21.666, 6.382) ( 0.06, 0.02, 0.11) -178: bond (-38.512, -9.274, -15.814) (-38.489, -9.273, -15.810) ( 0.06, 0.01, 0.02) -178: angle ( -4.902, -31.814, 30.587) ( -4.902, -31.810, 30.590) ( 0.02, 0.01, 0.01) -178: torsion ( -2.164, 5.162, 2.239) ( -2.164, 5.162, 2.239) ( 0.00, 0.00, 0.00) -178: vdw ( 5.787, 14.254, -10.637) ( 5.788, 14.254, -10.637) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 62 (-51.597, 18.758, -5.963) (-51.591, 18.785, -5.959) ( 0.01, 0.15, 0.06) -178: bond ( 3.501, 40.620, -1.367) ( 3.501, 40.647, -1.367) ( 0.00, 0.07, 0.01) -178: angle ( 23.290, -0.699, 38.845) ( 23.294, -0.699, 38.848) ( 0.02, 0.00, 0.01) -178: torsion ( 6.343, -0.580, -1.005) ( 6.344, -0.580, -1.005) ( 0.00, 0.00, 0.00) -178: vdw (-84.732, -20.583, -42.435) (-84.729, -20.583, -42.435) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 63 ( 18.779, -14.958, -2.598) ( 18.794, -14.951, -2.585) ( 0.08, 0.05, 0.48) -178: bond ( 12.071, -6.940, -10.740) ( 12.084, -6.936, -10.729) ( 0.11, 0.06, 0.10) -178: angle ( 9.842, -9.251, 17.064) ( 9.844, -9.248, 17.066) ( 0.02, 0.03, 0.01) -178: torsion ( -3.735, -4.539, -1.272) ( -3.735, -4.539, -1.272) ( 0.00, 0.00, 0.00) -178: vdw ( 0.601, 5.772, -7.650) ( 0.601, 5.772, -7.649) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 64 ( -7.737, -18.679, -1.345) ( -7.710, -18.674, -1.340) ( 0.34, 0.03, 0.41) -178: bond (-31.885, -5.119, 7.694) (-31.859, -5.118, 7.696) ( 0.08, 0.01, 0.02) -178: angle ( -7.715, -28.179, -50.681) ( -7.715, -28.175, -50.678) ( 0.00, 0.01, 0.01) -178: torsion ( 1.280, -4.540, 2.282) ( 1.280, -4.540, 2.282) ( 0.00, 0.00, 0.00) -178: vdw ( 30.583, 19.159, 39.360) ( 30.583, 19.159, 39.361) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 65 ( 40.384, -7.087, -1.162) ( 40.395, -7.079, -1.145) ( 0.03, 0.12, 1.44) -178: bond ( 18.276, -13.631, 25.487) ( 18.284, -13.627, 25.503) ( 0.04, 0.03, 0.06) -178: angle ( 33.298, -22.150, -35.710) ( 33.301, -22.147, -35.709) ( 0.01, 0.01, 0.00) -178: torsion ( 3.662, 3.773, -0.609) ( 3.662, 3.773, -0.609) ( 0.00, 0.00, 0.00) -178: vdw (-14.851, 24.922, 9.670) (-14.851, 24.922, 9.670) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 66 (-18.935, 17.431, -6.491) (-18.930, 17.458, -6.487) ( 0.03, 0.16, 0.06) -178: bond ( 5.481, 39.355, 1.074) ( 5.482, 39.383, 1.074) ( 0.01, 0.07, 0.02) -178: angle ( 25.175, -2.445, -38.854) ( 25.178, -2.445, -38.851) ( 0.01, 0.00, 0.01) -178: torsion ( -4.466, 0.662, -1.498) ( -4.466, 0.662, -1.498) ( 0.00, 0.00, 0.00) -178: vdw (-45.125, -20.141, 32.788) (-45.124, -20.141, 32.788) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 67 ( -2.632, 24.315, 23.802) ( -2.628, 24.342, 23.805) ( 0.13, 0.11, 0.02) -178: bond ( -2.205, 21.491, -0.922) ( -2.204, 21.518, -0.922) ( 0.01, 0.13, 0.00) -178: angle ( 0.322, 1.460, 33.287) ( 0.325, 1.460, 33.291) ( 0.09, 0.00, 0.01) -178: torsion ( 1.351, -0.167, -7.120) ( 1.351, -0.167, -7.120) ( 0.01, 0.00, 0.00) -178: vdw ( -2.100, 1.530, -1.443) ( -2.100, 1.530, -1.443) ( 0.01, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54) -178: bond ( 3.678, -3.681, -11.381) ( 3.681, -3.678, -11.358) ( 0.06, 0.06, 0.20) -176/229 Test #177: test_ffgaff_1 .................... Passed 6.99 sec -test 179 - Start 179: test_ffmmff94_1 - -179: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "1" -179: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -179: Environment variables: -179: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -179: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -179: Test timeout computed to be: 1500 -179: # Testing MMFF94 Force Field... -178: angle ( 10.007, -25.098, 11.370) ( 10.010, -25.094, 11.370) ( 0.03, 0.01, 0.00) -178: torsion ( 1.105, -10.123, 3.636) ( 1.105, -10.123, 3.636) ( 0.00, 0.00, 0.00) -178: vdw ( -6.169, 8.376, -7.973) ( -6.168, 8.376, -7.973) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 69 ( 19.868, 12.686, 10.166) ( 19.877, 12.695, 10.185) ( 0.04, 0.07, 0.19) -178: bond (-17.162, 19.982, 30.757) (-17.157, 19.989, 30.773) ( 0.03, 0.03, 0.05) -178: angle ( 23.074, -23.287, 27.989) ( 23.077, -23.285, 27.991) ( 0.01, 0.01, 0.01) -178: torsion ( 11.543, -4.396, 9.291) ( 11.543, -4.396, 9.291) ( 0.00, 0.00, 0.00) -178: vdw ( 2.412, 20.386, -57.871) ( 2.413, 20.387, -57.870) ( 0.06, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 70 ( 3.856, -5.617, -23.123) ( 3.868, -5.613, -23.104) ( 0.31, 0.08, 0.08) -178: bond ( -7.666, 2.356, -10.475) ( -7.657, 2.357, -10.457) ( 0.12, 0.04, 0.17) -178: angle ( 15.864, -23.495, -16.914) ( 15.866, -23.492, -16.913) ( 0.01, 0.01, 0.01) -178: torsion ( -7.048, 5.024, 6.293) ( -7.048, 5.024, 6.293) ( 0.00, 0.00, 0.00) -178: vdw ( 2.706, 10.498, -2.027) ( 2.707, 10.498, -2.027) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 71 ( -2.147, -23.094, -11.990) ( -2.124, -23.086, -11.983) ( 1.06, 0.03, 0.05) -178: bond (-18.976, -7.679, 6.984) (-18.955, -7.675, 6.987) ( 0.11, 0.04, 0.04) -178: angle ( -6.130, -29.366, -48.884) ( -6.129, -29.363, -48.881) ( 0.02, 0.01, 0.01) -178: torsion ( 0.625, -0.949, 0.653) ( 0.625, -0.949, 0.653) ( 0.00, 0.01, 0.00) -178: vdw ( 22.334, 14.900, 29.256) ( 22.334, 14.900, 29.257) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 72 ( 20.627, -9.034, 0.423) ( 20.642, -9.030, 0.439) ( 0.07, 0.05, 0.69) -178: bond ( 18.783, -5.397, 20.943) ( 18.795, -5.396, 20.958) ( 0.06, 0.02, 0.07) -178: angle ( 36.607, -6.618, -34.536) ( 36.609, -6.615, -34.535) ( 0.01, 0.06, 0.00) -178: torsion ( 1.051, 1.742, -0.494) ( 1.051, 1.742, -0.494) ( 0.00, 0.01, 0.00) -178: vdw (-35.814, 1.239, 14.510) (-35.813, 1.239, 14.510) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 73 (-13.401, 18.857, -7.984) (-13.397, 18.885, -7.980) ( 0.04, 0.15, 0.05) -178: bond ( -4.324, 40.254, -3.034) ( -4.324, 40.282, -3.034) ( 0.00, 0.07, 0.00) -178: angle ( 25.583, -0.124, -38.116) ( 25.587, -0.124, -38.112) ( 0.01, 0.00, 0.01) -178: torsion ( -1.041, -0.132, -0.271) ( -1.040, -0.132, -0.271) ( 0.02, 0.00, 0.00) -178: vdw (-33.620, -21.141, 33.436) (-33.619, -21.141, 33.437) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 74 ( 37.644, 95.477, 158.215) ( 37.658, 95.483, 158.242) ( 0.04, 0.01, 0.02) -178: bond ( 96.412, 66.499, 143.448) ( 96.424, 66.506, 143.473) ( 0.01, 0.01, 0.02) -178: angle (-10.556, -4.320, 9.095) (-10.555, -4.320, 9.096) ( 0.02, 0.01, 0.01) -178: torsion (-20.678, 40.377, -4.819) (-20.678, 40.377, -4.819) ( 0.00, 0.00, 0.00) -178: vdw (-27.549, -7.301, 10.524) (-27.548, -7.301, 10.524) ( 0.00, 0.00, 0.00) -178: electro ( 0.016, 0.222, -0.032) ( 0.016, 0.222, -0.032) ( 0.00, 0.00, 0.00) -178: ok 22 # gradients -178: ok 23 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00) -178: bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00) -178: angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00) -178: torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20) -178: vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (298.204, 971.668, -229.992) (298.273, 971.756, -229.978) ( 0.02, 0.01, 0.01) -178: bond (395.657, 810.891, -170.088) (395.712, 810.968, -170.079) ( 0.01, 0.01, 0.01) -178: angle (-92.800, 152.605, -73.608) (-92.786, 152.616, -73.606) ( 0.02, 0.01, 0.00) -178: torsion ( -3.841, 4.521, 15.987) ( -3.840, 4.521, 15.990) ( 0.01, 0.01, 0.02) -178: vdw ( -0.926, 3.157, -2.084) ( -0.926, 3.158, -2.084) ( 0.02, 0.00, 0.00) -178: electro ( 0.113, 0.494, -0.199) ( 0.113, 0.494, -0.199) ( 0.00, 0.00, 0.00) -178: 3 (-504.679, 126.706, -65.120) (-504.604, 126.804, -65.117) ( 0.01, 0.08, 0.00) -178: bond (-438.510, -79.388, -48.304) (-438.448, -79.301, -48.304) ( 0.01, 0.11, 0.00) -178: angle (-64.271, 207.170, -14.900) (-64.258, 207.181, -14.900) ( 0.02, 0.01, 0.00) -178: torsion ( -0.850, 2.083, -2.639) ( -0.850, 2.083, -2.637) ( 0.00, 0.00, 0.10) -178: vdw ( -0.986, -2.347, 0.473) ( -0.986, -2.346, 0.473) ( 0.00, 0.00, 0.00) -178: electro ( -0.063, -0.812, 0.250) ( -0.063, -0.812, 0.250) ( 0.00, 0.00, 0.00) -178: 4 ( 62.544, 529.216, -221.024) ( 62.642, 529.276, -221.001) ( 0.16, 0.01, 0.01) -178: bond ( 45.030, 519.764, -212.292) ( 45.117, 519.814, -212.273) ( 0.19, 0.01, 0.01) -178: angle ( 18.074, 9.875, -5.510) ( 18.085, 9.885, -5.509) ( 0.06, 0.10, 0.03) -178: torsion ( 1.294, -0.313, -3.148) ( 1.294, -0.312, -3.146) ( 0.01, 0.02, 0.07) -178: vdw ( -1.854, -0.110, -0.074) ( -1.854, -0.110, -0.074) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-22.770, 472.854, -228.617) (-22.763, 472.872, -228.611) ( 0.03, 0.00, 0.00) -178: bond ( 13.426, 481.568, -210.659) ( 13.429, 481.586, -210.653) ( 0.02, 0.00, 0.00) -178: angle (-28.169, -1.322, -4.817) (-28.165, -1.322, -4.817) ( 0.02, 0.00, 0.00) -178: torsion ( 2.580, -5.856, -13.223) ( 2.580, -5.856, -13.223) ( 0.00, 0.00, 0.00) -178: vdw (-10.608, -1.537, 0.082) (-10.607, -1.537, 0.082) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-928.350, -469.312, 34.230) (-928.250, -469.218, 34.249) ( 0.01, 0.02, 0.06) -178: bond (-902.944, -431.198, 18.869) (-902.856, -431.115, 18.883) ( 0.01, 0.02, 0.07) -178: angle (-25.680, -34.846, 9.724) (-25.668, -34.835, 9.726) ( 0.05, 0.03, 0.02) -178: torsion ( -0.760, 1.680, 3.423) ( -0.760, 1.680, 3.427) ( 0.00, 0.02, 0.11) -178: vdw ( 1.033, -4.949, 2.213) ( 1.033, -4.948, 2.213) ( 0.03, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-549.758, 286.552, -158.102) (-549.658, 286.644, -158.084) ( 0.02, 0.03, 0.01) -178: bond (-597.550, 340.749, -188.434) (-597.463, 340.828, -188.421) ( 0.01, 0.02, 0.01) -178: angle ( 49.931, -59.660, 27.577) ( 49.943, -59.648, 27.578) ( 0.02, 0.02, 0.01) -178: torsion ( -0.865, 0.514, 3.821) ( -0.865, 0.514, 3.825) ( 0.00, 0.02, 0.09) -178: vdw ( -1.273, 4.949, -1.066) ( -1.273, 4.949, -1.066) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-34.667, 32.173, -9.961) (-34.567, 32.238, -9.950) ( 0.29, 0.20, 0.12) -178: bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24) -178: angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01) -178: torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06) -178: vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00) -178: electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00) -178: 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01) -178: bond (341.270, 863.401, -379.423) (341.355, 863.451, -379.407) ( 0.02, 0.01, 0.00) -178: angle ( -9.599, -45.337, 140.803) ( -9.591, -45.324, 140.807) ( 0.09, 0.03, 0.00) -178: torsion ( 3.306, -5.368, -20.899) ( 3.306, -5.367, -20.897) ( 0.00, 0.00, 0.01) -178: vdw ( -0.449, 0.620, -0.845) ( -0.449, 0.620, -0.845) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 ( 50.138, -59.673, 18.059) ( 50.240, -59.609, 18.073) ( 0.20, 0.11, 0.08) -178: bond ( 48.676, -141.413, 55.636) ( 48.765, -141.363, 55.645) ( 0.18, 0.04, 0.02) -178: angle ( 3.823, 83.323, -28.467) ( 3.835, 83.336, -28.465) ( 0.32, 0.02, 0.01) -178: torsion ( 0.572, -1.857, -4.267) ( 0.572, -1.856, -4.265) ( 0.00, 0.02, 0.07) -178: vdw ( -2.723, 0.223, -4.741) ( -2.723, 0.223, -4.740) ( 0.01, 0.01, 0.00) -178: electro ( -0.209, 0.051, -0.103) ( -0.209, 0.051, -0.103) ( 0.00, 0.00, 0.00) -178: 11 (-392.354, 12.929, -110.427) (-392.268, 13.023, -110.411) ( 0.02, 0.73, 0.02) -178: bond (-182.246, -41.558, -12.366) (-182.180, -41.484, -12.356) ( 0.04, 0.18, 0.09) -178: angle (-211.321, 57.327, -98.054) (-211.301, 57.348, -98.050) ( 0.01, 0.04, 0.00) -178: torsion ( 1.783, -2.219, 2.344) ( 1.783, -2.219, 2.347) ( 0.00, 0.01, 0.11) -178: vdw ( -0.570, -0.621, -2.351) ( -0.570, -0.621, -2.351) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-21.184, -22.404, -4.521) (-21.177, -22.378, -4.516) ( 0.03, 0.11, 0.10) -178: bond ( -0.630, -11.847, 4.471) ( -0.630, -11.822, 4.474) ( 0.01, 0.21, 0.08) -178: angle (-18.792, 0.237, -2.020) (-18.786, 0.237, -2.020) ( 0.03, 0.00, 0.01) -178: torsion ( -0.802, 2.323, 6.024) ( -0.802, 2.323, 6.025) ( 0.00, 0.00, 0.01) -178: vdw ( -0.842, -12.514, -13.245) ( -0.841, -12.513, -13.245) ( 0.07, 0.00, 0.00) -178: electro ( -0.117, -0.603, 0.249) ( -0.117, -0.603, 0.249) ( 0.00, 0.00, 0.00) -178: 13 (209.974, 32.014, 22.390) (210.050, 32.098, 22.401) ( 0.04, 0.26, 0.05) -178: bond ( 81.425, 122.507, -29.385) ( 81.485, 122.580, -29.377) ( 0.07, 0.06, 0.03) -178: angle (130.006, -87.869, 44.052) (130.023, -87.857, 44.053) ( 0.01, 0.01, 0.00) -178: torsion ( -0.675, 1.611, 4.879) ( -0.675, 1.612, 4.882) ( 0.00, 0.02, 0.05) -178: vdw ( -0.783, -4.237, 2.844) ( -0.783, -4.237, 2.844) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (-10.127, 14.003, -6.537) (-10.121, 14.029, -6.533) ( 0.06, 0.19, 0.06) -178: bond ( 0.208, 14.769, -4.898) ( 0.208, 14.795, -4.895) ( 0.00, 0.18, 0.06) -178: angle (-19.794, -0.500, -2.352) (-19.788, -0.500, -2.352) ( 0.03, 0.00, 0.00) -178: torsion ( 0.019, -0.049, -0.149) ( 0.019, -0.049, -0.148) ( 0.00, 0.00, 0.01) -178: vdw ( 9.632, -0.733, 1.059) ( 9.632, -0.733, 1.059) ( 0.00, 0.00, 0.00) -178: electro ( -0.192, 0.517, -0.197) ( -0.192, 0.517, -0.197) ( 0.00, 0.00, 0.00) -178: 15 (-36.479, 39.621, -17.440) (-36.462, 39.631, -17.437) ( 0.05, 0.02, 0.01) -178: bond (-39.986, 24.828, -13.708) (-39.972, 24.834, -13.706) ( 0.03, 0.02, 0.01) -178: angle ( 30.703, 43.547, -10.639) ( 30.705, 43.551, -10.639) ( 0.01, 0.01, 0.00) -178: torsion ( 0.156, -0.381, -1.147) ( 0.156, -0.381, -1.146) ( 0.00, 0.00, 0.04) -178: vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01) -178: bond ( 68.278, 40.654, 58.158) ( 68.324, 40.691, 58.170) ( 0.07, 0.09, 0.02) -178: angle (-14.590, -95.896, 93.389) (-14.578, -95.881, 93.396) ( 0.08, 0.02, 0.01) -178: torsion ( -1.966, 4.760, -13.239) ( -1.966, 4.761, -13.238) ( 0.00, 0.00, 0.01) -178: vdw ( 0.587, -1.677, 1.050) ( 0.587, -1.677, 1.050) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (164.485, -1750.099, 359.852) (164.514, -1750.044, 359.905) ( 0.02, 0.00, 0.01) -178: bond ( 87.415, -1695.554, 508.596) ( 87.436, -1695.507, 508.638) ( 0.02, 0.00, 0.01) -178: angle ( 80.485, -54.139, -148.780) ( 80.492, -54.130, -148.770) ( 0.01, 0.02, 0.01) -178: torsion ( 1.700, -7.304, 2.419) ( 1.699, -7.304, 2.419) ( 0.04, 0.00, 0.00) -178: vdw ( -5.114, 6.898, -2.383) ( -5.113, 6.898, -2.383) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-28.502, -72.471, 13.320) (-28.482, -72.459, 13.325) ( 0.07, 0.02, 0.04) -178: bond ( 14.638, -9.522, 7.122) ( 14.656, -9.515, 7.126) ( 0.12, 0.08, 0.06) -178: angle (-45.669, -63.224, 9.506) (-45.667, -63.221, 9.506) ( 0.00, 0.01, 0.00) -178: torsion ( -0.598, 0.771, 2.258) ( -0.598, 0.771, 2.258) ( 0.00, 0.01, 0.02) -178: vdw ( 4.797, 1.730, -6.454) ( 4.797, 1.731, -6.454) ( 0.01, 0.04, 0.00) -178: electro ( -1.671, -2.225, 0.889) ( -1.671, -2.225, 0.889) ( 0.00, 0.00, 0.00) -178: 19 (114.823, -41.665, -42.781) (114.872, -41.615, -42.731) ( 0.04, 0.12, 0.12) -178: bond ( 46.006, -62.726, -75.264) ( 46.042, -62.686, -75.226) ( 0.08, 0.06, 0.05) -178: angle ( 71.528, 17.445, 24.719) ( 71.541, 17.454, 24.730) ( 0.02, 0.05, 0.04) -178: torsion ( -0.887, -0.092, 4.539) ( -0.886, -0.091, 4.539) ( 0.02, 0.00, 0.01) -178: vdw ( -1.826, 3.708, 3.226) ( -1.825, 3.709, 3.226) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( 0.359, 94.777, 7.548) ( 0.409, 94.829, 7.594) ( 1.80, 0.06, 0.61) -178: bond (-39.306, 77.507, -9.832) (-39.267, 77.545, -9.795) ( 0.10, 0.05, 0.38) -178: angle ( 29.541, 14.158, 21.655) ( 29.551, 14.172, 21.664) ( 0.03, 0.10, 0.04) -178: torsion ( 0.559, -2.282, 2.657) ( 0.560, -2.282, 2.658) ( 0.01, 0.02, 0.02) -178: vdw ( 9.565, 5.394, -6.932) ( 9.566, 5.394, -6.932) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (-15.626, 9.796, -8.493) (-15.606, 9.807, -8.489) ( 0.13, 0.11, 0.05) -178: bond (-18.997, 12.730, -1.669) (-18.978, 12.738, -1.669) ( 0.10, 0.07, 0.00) -178: angle ( -9.429, -17.517, -26.477) ( -9.428, -17.515, -26.473) ( 0.01, 0.01, 0.01) -178: torsion ( 0.444, 0.852, 1.457) ( 0.444, 0.852, 1.457) ( 0.00, 0.00, 0.01) -178: vdw ( 12.356, 13.731, 18.195) ( 12.357, 13.731, 18.196) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 ( 16.790, -14.975, 7.995) ( 16.794, -14.970, 8.021) ( 0.02, 0.04, 0.32) -178: bond ( 0.839, -3.049, 9.710) ( 0.839, -3.047, 9.735) ( 0.01, 0.08, 0.26) -178: angle ( 17.920, -10.218, -4.742) ( 17.923, -10.215, -4.741) ( 0.02, 0.03, 0.01) -178: torsion ( 1.554, -3.125, -1.112) ( 1.554, -3.125, -1.112) ( 0.01, 0.00, 0.00) -178: vdw ( -3.522, 1.417, 4.139) ( -3.522, 1.417, 4.139) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( -3.383, 26.547, -7.292) ( -3.331, 26.599, -7.247) ( 1.52, 0.19, 0.62) -178: bond ( -5.729, -62.233, 5.658) ( -5.688, -62.197, 5.694) ( 0.72, 0.06, 0.64) -178: angle ( 3.696, 79.918, -15.987) ( 3.706, 79.932, -15.979) ( 0.27, 0.02, 0.05) -179: ok 1 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -178: torsion ( 0.547, 3.703, 0.318) ( 0.547, 3.703, 0.319) ( 0.01, 0.01, 0.02) -178: vdw ( -1.897, 5.160, 2.720) ( -1.897, 5.160, 2.720) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 ( -8.564, -14.110, -19.019) ( -8.561, -14.092, -19.005) ( 0.04, 0.12, 0.08) -178: bond ( -0.478, -14.334, -12.772) ( -0.478, -14.319, -12.760) ( 0.00, 0.11, 0.10) -178: angle (-14.163, 1.214, -0.836) (-14.161, 1.216, -0.834) ( 0.02, 0.13, 0.17) -178: torsion ( 1.364, -0.748, 0.788) ( 1.364, -0.748, 0.788) ( 0.01, 0.01, 0.01) -178: vdw ( 4.712, -0.241, -6.199) ( 4.712, -0.241, -6.199) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 ( 15.923, 6.709, -14.172) ( 15.972, 6.759, -14.123) ( 0.30, 0.75, 0.35) -178: bond (-43.493, 18.715, 43.123) (-43.457, 18.755, 43.161) ( 0.08, 0.21, 0.09) -178: angle ( 52.144, -7.332, -54.175) ( 52.156, -7.322, -54.164) ( 0.02, 0.13, 0.02) -178: torsion ( 3.258, -0.518, -1.719) ( 3.259, -0.518, -1.718) ( 0.01, 0.01, 0.03) -178: vdw ( 4.014, -4.156, -1.402) ( 4.014, -4.156, -1.402) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 ( 8.967, 13.422, 21.262) ( 8.971, 13.430, 21.286) ( 0.05, 0.06, 0.11) -178: bond ( 2.558, -5.615, 13.404) ( 2.558, -5.611, 13.427) ( 0.03, 0.07, 0.17) -178: angle (-11.664, 4.967, 4.298) (-11.661, 4.970, 4.299) ( 0.02, 0.06, 0.02) -178: torsion ( -1.780, 1.821, 1.100) ( -1.780, 1.821, 1.100) ( 0.00, 0.01, 0.00) -178: vdw ( 19.854, 12.250, 2.460) ( 19.854, 12.250, 2.460) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-323.145, -271.799, 112.451) (-323.099, -271.749, 112.477) ( 0.01, 0.02, 0.02) -178: bond (-277.510, -232.743, 103.218) (-277.472, -232.705, 103.231) ( 0.01, 0.02, 0.01) -178: angle (-42.969, -37.089, 8.185) (-42.962, -37.077, 8.196) ( 0.02, 0.03, 0.14) -178: torsion ( -3.196, -2.651, 1.412) ( -3.196, -2.651, 1.412) ( 0.00, 0.01, 0.03) -178: vdw ( 0.465, 0.546, -0.326) ( 0.465, 0.546, -0.326) ( 0.00, 0.00, 0.00) -178: electro ( 0.066, 0.137, -0.038) ( 0.066, 0.137, -0.038) ( 0.00, 0.00, 0.00) -178: 28 ( -9.937, -12.237, -27.175) ( -9.933, -12.229, -27.152) ( 0.04, 0.06, 0.09) -178: bond ( -2.224, 5.760, -12.961) ( -2.224, 5.765, -12.939) ( 0.03, 0.08, 0.17) -178: angle ( -1.338, -21.273, -9.248) ( -1.335, -21.270, -9.247) ( 0.21, 0.01, 0.01) -178: torsion ( 0.876, -5.005, -2.380) ( 0.876, -5.005, -2.380) ( 0.00, 0.00, 0.00) -178: vdw ( -7.251, 8.281, -2.586) ( -7.251, 8.281, -2.586) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 ( 1.693, 12.470, 31.606) ( 1.696, 12.488, 31.620) ( 0.18, 0.14, 0.04) -178: bond ( 1.386, 19.430, 16.782) ( 1.386, 19.446, 16.793) ( 0.00, 0.08, 0.07) -178: angle ( 0.745, -13.698, 15.796) ( 0.748, -13.697, 15.798) ( 0.22, 0.01, 0.01) -178: torsion ( -0.853, 1.947, -2.184) ( -0.853, 1.947, -2.184) ( 0.01, 0.00, 0.00) -178: vdw ( 0.415, 4.792, 1.212) ( 0.416, 4.792, 1.212) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 21.804, -19.915, 15.948) ( 21.825, -19.906, 15.952) ( 0.10, 0.05, 0.02) -178: bond ( 21.630, -12.881, 1.409) ( 21.650, -12.874, 1.409) ( 0.09, 0.06, 0.00) -178: angle ( -4.510, -5.515, 18.908) ( -4.509, -5.513, 18.912) ( 0.02, 0.04, 0.02) -178: torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01) -178: vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16) -178: bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18) -178: angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01) -178: torsion ( -3.798, 2.727, 1.278) ( -3.798, 2.727, 1.278) ( 0.00, 0.00, 0.00) -178: vdw ( 1.957, -6.137, -9.140) ( 1.957, -6.137, -9.140) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 (267.216, 221.662, -108.445) (267.232, 221.677, -108.439) ( 0.01, 0.01, 0.01) -178: bond (250.100, 215.399, -125.960) (250.113, 215.408, -125.958) ( 0.01, 0.00, 0.00) -178: angle ( 2.594, 1.539, 7.794) ( 2.597, 1.544, 7.797) ( 0.10, 0.32, 0.04) -178: torsion ( 2.306, -0.267, 4.123) ( 2.306, -0.267, 4.123) ( 0.00, 0.00, 0.00) -178: vdw ( 12.243, 5.078, 5.570) ( 12.244, 5.078, 5.571) ( 0.00, 0.00, 0.00) -178: electro ( -0.028, -0.087, 0.029) ( -0.028, -0.087, 0.029) ( 0.00, 0.00, 0.00) -178: 33 ( 94.657, -75.303, 31.434) ( 94.664, -75.239, 31.434) ( 0.01, 0.09, 0.00) -178: bond ( -6.861, -41.473, 0.804) ( -6.859, -41.410, 0.804) ( 0.02, 0.15, 0.01) -178: angle ( 79.707, -13.015, 9.723) ( 79.711, -13.015, 9.723) ( 0.01, 0.00, 0.00) -178: torsion ( -2.073, 0.690, 17.856) ( -2.073, 0.690, 17.856) ( 0.00, 0.00, 0.00) -178: vdw ( 26.743, -24.254, 3.560) ( 26.743, -24.253, 3.560) ( 0.00, 0.00, 0.00) -178: electro ( -2.859, 2.749, -0.509) ( -2.859, 2.749, -0.509) ( 0.00, 0.00, 0.00) -178: 34 (-162.925, -385.483, 0.508) (-162.878, -385.447, 0.513) ( 0.03, 0.01, 0.25) -178: bond (-118.840, -234.811, 0.749) (-118.797, -234.783, 0.751) ( 0.04, 0.01, 0.17) -178: angle (-31.194, -139.586, 3.796) (-31.192, -139.579, 3.796) ( 0.01, 0.01, 0.02) -178: torsion ( 0.858, -0.272, -6.868) ( 0.858, -0.272, -6.867) ( 0.00, 0.00, 0.03) -178: vdw (-15.468, -14.017, 4.082) (-15.468, -14.017, 4.082) ( 0.00, 0.00, 0.00) -178: electro ( 1.719, 3.204, -1.249) ( 1.719, 3.204, -1.249) ( 0.00, 0.00, 0.00) -178: 35 (142.773, 236.088, -1.496) (142.802, 236.107, -1.493) ( 0.02, 0.01, 0.17) -178: bond (206.434, 163.892, 13.017) (206.460, 163.909, 13.018) ( 0.01, 0.01, 0.01) -178: angle (-39.945, 50.897, -7.365) (-39.944, 50.898, -7.365) ( 0.00, 0.00, 0.00) -178: torsion ( 0.431, -0.230, -3.930) ( 0.431, -0.230, -3.929) ( 0.00, 0.00, 0.03) -178: vdw (-27.097, 24.813, -4.027) (-27.097, 24.813, -4.027) ( 0.00, 0.00, 0.00) -178: electro ( 2.951, -3.283, 0.810) ( 2.951, -3.283, 0.810) ( 0.00, 0.00, 0.00) -178: 36 (-348.144, 45.726, -15.226) (-348.081, 45.755, -15.186) ( 0.02, 0.06, 0.26) -178: bond (-239.050, 39.747, -32.741) (-238.998, 39.769, -32.711) ( 0.02, 0.06, 0.09) -178: angle (-98.891, -1.257, 19.357) (-98.879, -1.249, 19.367) ( 0.01, 0.59, 0.05) -178: torsion (-12.409, 2.698, -2.484) (-12.409, 2.697, -2.484) ( 0.00, 0.03, 0.02) -178: vdw ( 2.205, 4.537, 0.642) ( 2.205, 4.537, 0.642) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (260.970, 137.842, 191.207) (261.009, 137.882, 191.260) ( 0.02, 0.03, 0.03) -178: bond (191.217, 106.275, 118.659) (191.249, 106.307, 118.700) ( 0.02, 0.03, 0.03) -178: angle ( 64.540, 22.288, 66.066) ( 64.548, 22.296, 66.078) ( 0.01, 0.04, 0.02) -178: torsion ( 9.181, 7.136, 5.651) ( 9.180, 7.135, 5.651) ( 0.01, 0.01, 0.00) -178: vdw ( -3.968, 2.143, 0.831) ( -3.968, 2.143, 0.831) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 ( 16.136, 59.317, -86.231) ( 16.143, 59.328, -86.216) ( 0.04, 0.02, 0.02) -178: bond (-31.265, 54.954, -64.675) (-31.262, 54.964, -64.661) ( 0.01, 0.02, 0.02) -178: angle ( 44.812, 3.736, -18.493) ( 44.817, 3.737, -18.492) ( 0.01, 0.02, 0.01) -178: torsion ( 6.391, -0.139, -3.207) ( 6.390, -0.139, -3.208) ( 0.00, 0.00, 0.00) -178: vdw ( -3.801, 0.766, 0.144) ( -3.801, 0.766, 0.144) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-24.158, -54.978, 89.296) (-24.143, -54.974, 89.310) ( 0.06, 0.01, 0.02) -178: bond (-61.767, -23.258, 61.775) (-61.754, -23.257, 61.787) ( 0.02, 0.01, 0.02) -178: angle ( 34.251, -33.220, 21.730) ( 34.254, -33.218, 21.732) ( 0.01, 0.01, 0.01) -178: torsion ( 5.676, -2.819, 4.611) ( 5.675, -2.819, 4.611) ( 0.00, 0.01, 0.00) -178: vdw ( -2.318, 4.320, 1.179) ( -2.318, 4.320, 1.179) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 40 ( 26.973, 60.878, -82.459) ( 26.982, 60.894, -82.450) ( 0.03, 0.03, 0.01) -178: bond ( 49.149, 67.374, -37.914) ( 49.157, 67.388, -37.910) ( 0.02, 0.02, 0.01) -178: angle (-22.261, -6.635, -40.663) (-22.260, -6.635, -40.658) ( 0.01, 0.01, 0.01) -178: torsion ( -2.626, -1.535, -6.134) ( -2.626, -1.535, -6.134) ( 0.01, 0.01, 0.00) -178: vdw ( 2.712, 1.675, 2.252) ( 2.712, 1.675, 2.252) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 (-17.184, -55.174, 88.068) (-17.181, -55.171, 88.094) ( 0.02, 0.01, 0.03) -178: bond ( 16.566, -13.316, 86.606) ( 16.566, -13.315, 86.633) ( 0.00, 0.00, 0.03) -178: angle (-30.264, -36.708, 0.145) (-30.261, -36.704, 0.145) ( 0.01, 0.01, 0.00) -178: torsion ( -6.068, -5.375, 0.334) ( -6.068, -5.375, 0.334) ( 0.00, 0.00, 0.00) -178: vdw ( 2.582, 0.224, 0.982) ( 2.582, 0.224, 0.982) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 ( 11.928, 73.660, -65.040) ( 11.931, 73.665, -65.015) ( 0.03, 0.01, 0.04) -178: bond ( 19.792, 1.676, -61.552) ( 19.794, 1.675, -61.526) ( 0.01, 0.02, 0.04) -178: angle ( -6.567, 67.409, -0.277) ( -6.566, 67.413, -0.277) ( 0.01, 0.01, 0.00) -178: torsion ( -1.571, 7.699, -0.296) ( -1.572, 7.699, -0.296) ( 0.01, 0.00, 0.00) -178: vdw ( 0.274, -3.123, -2.916) ( 0.275, -3.123, -2.916) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 24 # gradients -178: ok 25 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (473.590, -2725.065, -91.006) (473.669, -2725.008, -90.997) ( 0.02, 0.00, 0.01) -178: bond (570.063, -2587.592, -73.527) (570.134, -2587.549, -73.519) ( 0.01, 0.00, 0.01) -178: angle (-97.632, -137.351, -17.200) (-97.625, -137.337, -17.201) ( 0.01, 0.01, 0.00) -178: torsion ( 0.039, 0.013, -0.294) ( 0.039, 0.013, -0.293) ( 0.00, 0.00, 0.05) -178: vdw ( 1.094, -0.150, 0.082) ( 1.094, -0.150, 0.082) ( 0.00, 0.00, 0.00) -178: electro ( 0.027, 0.016, -0.067) ( 0.027, 0.016, -0.067) ( 0.00, 0.00, 0.00) -178: 2 (456.237, -40.002, 47.232) (456.330, -39.924, 47.237) ( 0.02, 0.19, 0.01) -178: bond (484.272, -90.146, 51.927) (484.352, -90.080, 51.929) ( 0.02, 0.07, 0.00) -178: angle (-27.516, 51.039, -0.309) (-27.503, 51.050, -0.309) ( 0.05, 0.02, 0.01) -178: torsion ( 0.507, 0.271, -4.293) ( 0.507, 0.271, -4.290) ( 0.00, 0.00, 0.07) -178: vdw ( -1.088, -1.174, 0.018) ( -1.088, -1.174, 0.018) ( 0.01, 0.00, 0.00) -178: electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00) -178: 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03) -178: bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00) -178: angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03) -178: torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01) -178: vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-2540.305, -769.727, -316.047) (-2540.258, -769.642, -316.037) ( 0.00, 0.01, 0.00) -178: bond (-2564.733, -676.690, -321.730) (-2564.698, -676.613, -321.723) ( 0.00, 0.01, 0.00) -178: angle ( 27.297, -91.996, 12.159) ( 27.308, -91.988, 12.161) ( 0.04, 0.01, 0.01) -178: torsion ( -0.005, -0.273, -6.256) ( -0.005, -0.273, -6.254) ( 0.00, 0.00, 0.02) -178: vdw ( -2.864, -0.768, -0.221) ( -2.864, -0.768, -0.220) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (152.615, 23.670, -20.267) (152.663, 23.722, -20.222) ( 0.03, 0.22, 0.22) -178: bond (210.345, -55.349, -26.984) (210.383, -55.310, -26.947) ( 0.02, 0.07, 0.14) -178: angle (-50.047, 74.481, 16.185) (-50.037, 74.494, 16.193) ( 0.02, 0.02, 0.05) -178: torsion ( 0.131, 0.423, -7.331) ( 0.131, 0.424, -7.330) ( 0.00, 0.01, 0.01) -178: vdw ( -7.814, 4.115, -2.137) ( -7.814, 4.115, -2.137) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (1785.590, 3194.715, 371.046) (1785.622, 3194.747, 371.062) ( 0.00, 0.00, 0.00) -178: bond (1706.986, 3075.895, 357.608) (1707.015, 3075.923, 357.623) ( 0.00, 0.00, 0.00) -178: angle ( 78.219, 118.734, 12.897) ( 78.222, 118.737, 12.898) ( 0.00, 0.00, 0.01) -178: torsion ( -0.042, -0.079, 0.498) ( -0.042, -0.079, 0.498) ( 0.00, 0.00, 0.01) -178: vdw ( 0.426, 0.166, 0.043) ( 0.426, 0.166, 0.043) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 ( 79.851, 46.237, 75.880) ( 79.900, 46.286, 75.900) ( 0.06, 0.11, 0.03) -178: bond ( 96.990, 49.734, 133.186) ( 97.033, 49.778, 133.199) ( 0.04, 0.09, 0.01) -178: angle (-23.803, 0.498, -50.811) (-23.797, 0.504, -50.804) ( 0.03, 0.28, 0.01) -178: torsion ( 3.659, -4.370, -7.003) ( 3.659, -4.370, -7.002) ( 0.00, 0.00, 0.01) -178: vdw ( 3.005, 0.375, 0.507) ( 3.005, 0.375, 0.507) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 ( 1.028, 17.661, -26.397) ( 1.031, 17.684, -26.388) ( 0.33, 0.13, 0.03) -178: bond ( 0.649, 28.028, -13.838) ( 0.649, 28.050, -13.832) ( 0.01, 0.08, 0.04) -178: angle ( 18.498, -10.591, -20.611) ( 18.501, -10.590, -20.608) ( 0.02, 0.01, 0.01) -178: torsion ( 0.531, 0.253, 0.537) ( 0.531, 0.253, 0.537) ( 0.00, 0.00, 0.00) -178: vdw (-18.650, -0.029, 7.514) (-18.650, -0.029, 7.514) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 ( -3.258, -11.551, 14.666) ( -3.254, -11.547, 14.693) ( 0.11, 0.04, 0.18) -178: bond ( 1.501, 1.340, 9.477) ( 1.502, 1.341, 9.504) ( 0.04, 0.04, 0.28) -178: angle ( 10.124, -22.656, 1.596) ( 10.127, -22.652, 1.596) ( 0.03, 0.02, 0.01) -178: torsion ( -0.444, -0.586, 0.153) ( -0.444, -0.586, 0.153) ( 0.00, 0.00, 0.00) -178: vdw (-14.439, 10.351, 3.440) (-14.439, 10.351, 3.440) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 ( 8.999, 23.828, -9.746) ( 9.046, 23.880, -9.699) ( 0.52, 0.22, 0.48) -178: bond (-48.888, 105.451, -60.397) (-48.852, 105.493, -60.360) ( 0.07, 0.04, 0.06) -178: angle ( 51.506, -71.132, 52.476) ( 51.518, -71.122, 52.486) ( 0.02, 0.01, 0.02) -178: torsion ( 2.888, -2.402, -0.834) ( 2.888, -2.402, -0.834) ( 0.01, 0.01, 0.03) -178: vdw ( 3.492, -8.089, -0.991) ( 3.493, -8.089, -0.991) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 11 (168.618, -73.192, -8.367) (168.664, -73.142, -8.323) ( 0.03, 0.07, 0.52) 178: bond (174.455, -73.803, 12.300) (174.491, -73.766, 12.336) ( 0.02, 0.05, 0.29) @@ -40384,6 +39855,50 @@ 178: bond (-40.084, 29.921, 66.737) (-40.040, 29.947, 66.813) ( 0.11, 0.09, 0.12) 178: angle ( 3.923, -1.226, -49.132) ( 3.931, -1.221, -49.119) ( 0.20, 0.39, 0.03) 178: torsion ( -0.183, -0.218, 0.004) ( -0.181, -0.216, 0.004) ( 0.02, 0.04, 0.00) +177: electro ( -0.154, 0.047, 0.298) ( -0.154, 0.047, 0.298) ( 0.00, 0.00, 0.00) +177: 4 ( -7.587, 36.159, -0.492) ( -7.564, 36.172, -0.468) ( 0.31, 0.04, 1.21) +177: bond (-11.839, 36.138, -4.064) (-11.823, 36.143, -4.046) ( 0.14, 0.01, 0.44) +177: angle ( 17.681, -1.428, 19.899) ( 17.688, -1.421, 19.905) ( 0.03, 0.51, 0.03) +177: torsion ( -0.986, 6.062, 0.679) ( -0.986, 6.063, 0.679) ( 0.02, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-11.762, -4.223, -14.758) (-11.761, -4.223, -14.758) ( 0.00, 0.00, 0.00) +177: electro ( -0.681, -0.389, -2.248) ( -0.681, -0.389, -2.248) ( 0.00, 0.00, 0.00) +177: 5 (113.406, -39.406, -104.121) (113.433, -39.380, -104.093) ( 0.02, 0.07, 0.03) +177: bond ( 80.632, -35.303, -58.525) ( 80.651, -35.285, -58.507) ( 0.02, 0.05, 0.03) +177: angle ( 14.870, -2.308, -19.874) ( 14.879, -2.300, -19.865) ( 0.06, 0.34, 0.05) +177: torsion ( 0.122, -2.184, -1.544) ( 0.123, -2.184, -1.543) ( 0.00, 0.02, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 17.613, 0.250, -24.092) ( 17.613, 0.250, -24.092) ( 0.00, 0.00, 0.00) +177: electro ( 0.168, 0.139, -0.086) ( 0.168, 0.139, -0.086) ( 0.00, 0.00, 0.00) +177: 6 ( 82.709, 70.383, -104.203) ( 82.737, 70.410, -104.175) ( 0.03, 0.04, 0.03) +177: bond ( 54.952, 69.597, -60.182) ( 54.970, 69.616, -60.163) ( 0.03, 0.03, 0.03) +177: angle ( -1.834, -9.782, -31.818) ( -1.825, -9.774, -31.809) ( 0.50, 0.08, 0.03) +177: torsion ( 2.726, 0.984, -0.073) ( 2.727, 0.984, -0.073) ( 0.01, 0.04, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 26.430, 8.903, -12.275) ( 26.431, 8.903, -12.275) ( 0.00, 0.00, 0.00) +177: electro ( 0.434, 0.681, 0.145) ( 0.434, 0.681, 0.145) ( 0.00, 0.00, 0.00) +177: 7 (-81.366, -64.293, -112.248) (-81.339, -64.266, -112.220) ( 0.03, 0.04, 0.02) +177: bond (-49.826, -55.720, -73.216) (-49.807, -55.701, -73.197) ( 0.04, 0.03, 0.03) +177: angle (-25.623, -7.932, -31.950) (-25.615, -7.925, -31.942) ( 0.03, 0.10, 0.03) +177: torsion ( -0.025, 0.016, 0.004) ( -0.025, 0.016, 0.004) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.002, -0.680, -7.188) ( -6.002, -0.680, -7.188) ( 0.00, 0.00, 0.00) +177: electro ( 0.110, 0.023, 0.102) ( 0.110, 0.023, 0.102) ( 0.00, 0.00, 0.00) +177: 8 (-84.909, -97.294, -211.537) (-84.886, -97.258, -211.505) ( 0.03, 0.04, 0.02) +177: bond (-64.569, -159.993, -205.131) (-64.552, -159.963, -205.104) ( 0.03, 0.02, 0.01) +177: angle (-21.580, 8.756, 34.671) (-21.575, 8.761, 34.675) ( 0.02, 0.06, 0.01) +177: torsion ( 0.086, 52.261, -45.427) ( 0.086, 52.262, -45.427) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.392, 1.198, 4.044) ( 1.392, 1.198, 4.044) ( 0.01, 0.01, 0.00) +177: electro ( -0.238, 0.483, 0.307) ( -0.238, 0.483, 0.307) ( 0.00, 0.00, 0.00) +177: 9 ( 47.135, -20.490, -79.746) ( 47.138, -20.486, -79.727) ( 0.01, 0.02, 0.02) +177: bond ( 23.650, 25.473, -69.737) ( 23.653, 25.475, -69.719) ( 0.01, 0.01, 0.03) +177: angle ( 7.691, -29.676, -8.234) ( 7.692, -29.675, -8.234) ( 0.01, 0.00, 0.00) +177: torsion ( 10.115, -17.057, -2.801) ( 10.114, -17.057, -2.801) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.061, 1.628, 4.528) ( 6.061, 1.628, 4.528) ( 0.00, 0.00, 0.00) +177: electro ( -0.382, -0.857, -3.501) ( -0.382, -0.857, -3.501) ( 0.00, 0.00, 0.00) +177: 10 ( 22.449, -68.998, 4.633) ( 22.451, -68.976, 4.636) ( 0.01, 0.03, 0.05) 178: vdw ( 3.666, -3.125, 4.567) ( 3.666, -3.124, 4.567) ( 0.00, 0.00, 0.00) 178: electro ( -0.209, 0.118, -0.679) ( -0.209, 0.118, -0.679) ( 0.00, 0.00, 0.00) 178: 26 ( 19.751, -10.864, -138.067) ( 19.814, -10.825, -138.002) ( 0.32, 0.36, 0.05) @@ -40429,6 +39944,51 @@ 178: vdw ( 4.991, -2.441, 9.032) ( 4.992, -2.441, 9.032) ( 0.00, 0.00, 0.00) 178: electro ( -0.266, 0.581, -0.096) ( -0.266, 0.581, -0.096) ( 0.00, 0.00, 0.00) 178: 33 ( 60.735, -72.826, 144.796) ( 60.747, -72.793, 144.826) ( 0.02, 0.05, 0.02) +177: bond ( 7.092, -71.602, 11.127) ( 7.093, -71.580, 11.128) ( 0.01, 0.03, 0.01) +177: angle ( 25.125, -1.719, -27.071) ( 25.126, -1.719, -27.069) ( 0.01, 0.00, 0.01) +177: torsion ( -6.304, 2.008, 16.933) ( -6.304, 2.008, 16.933) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.779, 5.337, 5.446) ( -3.778, 5.337, 5.446) ( 0.01, 0.00, 0.00) +177: electro ( 0.314, -3.023, -1.802) ( 0.314, -3.023, -1.802) ( 0.00, 0.00, 0.00) +177: 11 (-91.763, -3.754, 31.627) (-91.731, -3.718, 31.634) ( 0.04, 0.95, 0.02) +177: bond (-115.629, 31.876, 11.097) (-115.607, 31.903, 11.099) ( 0.02, 0.09, 0.02) +177: angle ( 40.424, -23.656, -4.616) ( 40.434, -23.649, -4.615) ( 0.02, 0.03, 0.02) +177: torsion ( -3.029, -18.365, 20.747) ( -3.029, -18.365, 20.751) ( 0.00, 0.00, 0.02) +177: oop ( 0.009, 0.135, -0.575) ( 0.009, 0.135, -0.575) ( 0.00, 0.00, 0.01) +177: vdw (-16.945, 5.217, 3.707) (-16.944, 5.217, 3.707) ( 0.00, 0.00, 0.00) +177: electro ( 3.407, 1.040, 1.267) ( 3.407, 1.040, 1.267) ( 0.00, 0.00, 0.00) +177: 12 (-16.917, 0.368, -2.780) (-16.880, 0.403, -2.771) ( 0.22, 1.29, 0.30) +177: bond ( -8.035, -13.185, -3.327) ( -8.007, -13.159, -3.325) ( 0.34, 0.20, 0.05) +177: angle ( 6.508, 32.172, 7.826) ( 6.518, 32.180, 7.827) ( 0.14, 0.03, 0.01) +177: torsion ( 0.011, 0.610, -2.907) ( 0.011, 0.610, -2.901) ( 0.00, 0.02, 0.19) +177: oop ( -0.005, 0.065, -0.288) ( -0.005, 0.066, -0.287) ( 0.00, 0.00, 0.02) +177: vdw (-15.584, -19.036, -3.769) (-15.584, -19.036, -3.769) ( 0.00, 0.00, 0.00) +177: electro ( 0.187, -0.259, -0.316) ( 0.187, -0.259, -0.316) ( 0.00, 0.00, 0.00) +177: 13 ( 11.270, -95.690, -41.525) ( 11.309, -95.656, -41.516) ( 0.34, 0.04, 0.02) +177: bond ( 28.466, 16.983, 3.015) ( 28.496, 17.006, 3.017) ( 0.11, 0.14, 0.06) +177: angle ( 3.964, -95.948, -24.764) ( 3.972, -95.938, -24.764) ( 0.19, 0.01, 0.00) +177: torsion ( -0.141, 1.849, -7.029) ( -0.141, 1.849, -7.023) ( 0.00, 0.02, 0.08) +177: oop ( -0.018, 0.196, -0.781) ( -0.018, 0.196, -0.780) ( 0.00, 0.00, 0.06) +177: vdw (-21.669, -18.406, -11.846) (-21.669, -18.406, -11.846) ( 0.00, 0.00, 0.00) +177: electro ( 0.669, -0.364, -0.121) ( 0.669, -0.364, -0.121) ( 0.00, 0.00, 0.00) +177: 14 (-140.188, 98.160, 73.920) (-140.150, 98.198, 73.928) ( 0.03, 0.04, 0.01) +177: bond (-82.770, 58.919, 18.111) (-82.743, 58.946, 18.113) ( 0.03, 0.05, 0.01) +177: angle (-60.873, 53.130, 19.549) (-60.863, 53.140, 19.549) ( 0.02, 0.02, 0.00) +177: torsion ( -0.379, -11.956, 45.545) ( -0.379, -11.955, 45.551) ( 0.00, 0.00, 0.01) +177: oop ( 0.007, -0.075, 0.304) ( 0.007, -0.075, 0.304) ( 0.00, 0.00, 0.00) +177: vdw ( 6.636, -3.098, -8.519) ( 6.637, -3.098, -8.519) ( 0.01, 0.01, 0.00) +177: electro ( -2.809, 1.240, -1.070) ( -2.809, 1.240, -1.070) ( 0.00, 0.00, 0.00) +177: 15 (232.724, 225.345, 56.880) (232.765, 225.385, 56.890) ( 0.02, 0.02, 0.02) +177: bond (208.431, 186.218, 54.498) (208.462, 186.248, 54.502) ( 0.01, 0.02, 0.01) +177: angle ( 7.144, 16.209, 14.422) ( 7.154, 16.218, 14.423) ( 0.14, 0.06, 0.01) +177: torsion ( 0.685, 3.522, -15.763) ( 0.685, 3.523, -15.757) ( 0.01, 0.02, 0.03) +177: oop ( 0.010, 0.195, -0.759) ( 0.010, 0.195, -0.758) ( 0.00, 0.00, 0.00) +177: vdw ( 19.014, 18.420, 4.425) ( 19.014, 18.420, 4.425) ( 0.00, 0.00, 0.00) +177: electro ( -2.560, 0.781, 0.056) ( -2.560, 0.781, 0.056) ( 0.00, 0.00, 0.00) +177: 16 (-27.321, 38.880, -5.682) (-27.282, 38.914, -5.673) ( 0.14, 0.09, 0.16) +177: bond ( 42.454, -0.705, 1.999) ( 42.484, -0.682, 2.001) ( 0.07, 1.62, 0.10) +177: angle (-46.803, 20.940, 4.807) (-46.795, 20.950, 4.808) ( 0.02, 0.05, 0.01) +177: torsion ( 0.606, 6.259, -22.040) ( 0.606, 6.259, -22.034) ( 0.00, 0.01, 0.03) 178: bond (101.827, -37.869, 196.831) (101.834, -37.846, 196.857) ( 0.01, 0.06, 0.01) 178: angle (-36.650, -45.180, -53.604) (-36.647, -45.170, -53.601) ( 0.01, 0.02, 0.00) 178: torsion ( -7.700, 2.459, 5.024) ( -7.698, 2.459, 5.024) ( 0.02, 0.01, 0.01) @@ -40478,6 +40038,50 @@ 178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) +177: oop ( -0.035, -0.633, 2.435) ( -0.035, -0.633, 2.436) ( 0.00, 0.00, 0.03) +177: vdw (-23.572, 13.279, 7.220) (-23.571, 13.280, 7.220) ( 0.00, 0.01, 0.00) +177: electro ( 0.029, -0.261, -0.103) ( 0.029, -0.261, -0.103) ( 0.00, 0.00, 0.00) +177: 17 (-34.139, -6.910, -2.404) (-34.120, -6.891, -2.401) ( 0.06, 0.27, 0.15) +177: bond (-16.269, 56.492, 4.485) (-16.253, 56.504, 4.485) ( 0.10, 0.02, 0.00) +177: angle ( -8.391, -9.142, 8.465) ( -8.388, -9.137, 8.467) ( 0.04, 0.06, 0.02) +177: torsion ( -0.305, -1.435, 4.824) ( -0.305, -1.435, 4.825) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -6.781, -48.880, -28.596) ( -6.781, -48.878, -28.596) ( 0.00, 0.00, 0.00) +177: electro ( -2.393, -3.945, 8.418) ( -2.393, -3.945, 8.418) ( 0.00, 0.00, 0.00) +177: 18 (146.126, -63.992, -117.741) (146.152, -63.966, -117.715) ( 0.02, 0.04, 0.02) +177: bond ( 60.804, -67.609, -76.802) ( 60.822, -67.592, -76.783) ( 0.03, 0.03, 0.02) +177: angle ( 50.538, 6.452, -38.791) ( 50.546, 6.461, -38.783) ( 0.02, 0.14, 0.02) +177: torsion ( 1.410, -0.020, -3.542) ( 1.410, -0.020, -3.541) ( 0.02, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 31.773, -2.217, 1.567) ( 31.774, -2.217, 1.566) ( 0.00, 0.00, 0.00) +177: electro ( 1.601, -0.598, -0.174) ( 1.601, -0.598, -0.174) ( 0.00, 0.00, 0.00) +177: 19 (-12.259, -67.676, 112.616) (-12.232, -67.650, 112.643) ( 0.22, 0.04, 0.02) +177: bond ( -2.071, -43.907, 76.597) ( -2.053, -43.888, 76.616) ( 0.91, 0.04, 0.02) +177: angle (-16.897, -16.971, 31.218) (-16.889, -16.963, 31.226) ( 0.04, 0.04, 0.03) +177: torsion ( -1.851, -0.486, -0.491) ( -1.851, -0.485, -0.491) ( 0.01, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 9.091, -6.867, 5.637) ( 9.091, -6.867, 5.637) ( 0.00, 0.00, 0.00) +177: electro ( -0.531, 0.554, -0.344) ( -0.531, 0.554, -0.344) ( 0.00, 0.00, 0.00) +177: 20 (-413.734, -385.279, -145.698) (-413.703, -385.240, -145.691) ( 0.01, 0.01, 0.01) +177: bond (-403.589, -414.547, -130.803) (-403.566, -414.518, -130.800) ( 0.01, 0.01, 0.00) +177: angle ( 12.719, 44.244, -14.018) ( 12.726, 44.252, -14.017) ( 0.05, 0.02, 0.01) +177: torsion ( -3.504, 1.828, 4.666) ( -3.503, 1.828, 4.670) ( 0.03, 0.01, 0.08) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-22.891, -15.051, -5.706) (-22.890, -15.050, -5.706) ( 0.00, 0.00, 0.00) +177: electro ( 3.530, -1.753, 0.162) ( 3.530, -1.753, 0.162) ( 0.00, 0.00, 0.00) +177: 21 ( 69.031, 439.916, 27.194) ( 69.050, 439.947, 27.199) ( 0.03, 0.01, 0.02) +177: bond (105.109, 354.969, 20.611) (105.119, 354.998, 20.612) ( 0.01, 0.01, 0.01) +177: angle (-38.753, 59.524, -20.345) (-38.746, 59.526, -20.344) ( 0.02, 0.00, 0.00) +177: torsion (-12.418, 1.804, 34.038) (-12.418, 1.804, 34.040) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 19.702, 24.237, -7.723) ( 19.703, 24.238, -7.723) ( 0.01, 0.00, 0.00) +177: electro ( -4.609, -0.619, 0.613) ( -4.609, -0.619, 0.613) ( 0.00, 0.00, 0.00) +177: 22 (-319.638, -256.278, -99.435) (-319.607, -256.241, -99.429) ( 0.01, 0.01, 0.01) +177: bond (-309.224, -196.267, -103.821) (-309.200, -196.240, -103.818) ( 0.01, 0.01, 0.00) +177: angle ( 0.878, -118.814, 10.313) ( 0.885, -118.806, 10.312) ( 0.62, 0.01, 0.01) +177: torsion ( 0.525, -0.158, -1.178) ( 0.526, -0.158, -1.175) ( 0.02, 0.00, 0.22) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-12.918, 62.748, -5.117) (-12.918, 62.750, -5.117) ( 0.00, 0.00, 0.00) 178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) 178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) 178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) @@ -40567,6 +40171,51 @@ 178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) 178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( 1.100, -3.786, 0.369) ( 1.100, -3.786, 0.369) ( 0.00, 0.00, 0.00) +177: 23 ( 60.304, 68.497, 13.003) ( 60.331, 68.534, 13.011) ( 0.05, 0.05, 0.06) +177: bond (141.796, -93.271, 59.722) (141.815, -93.242, 59.724) ( 0.01, 0.03, 0.00) +177: angle (-104.386, 137.818, -48.662) (-104.379, 137.825, -48.660) ( 0.01, 0.01, 0.00) +177: torsion ( 1.522, -0.256, -4.043) ( 1.522, -0.256, -4.039) ( 0.03, 0.00, 0.09) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 20.305, 23.042, 6.134) ( 20.305, 23.042, 6.134) ( 0.00, 0.00, 0.00) +177: electro ( 1.068, 1.164, -0.149) ( 1.068, 1.164, -0.149) ( 0.00, 0.00, 0.00) +177: 24 (-67.290, -9.475, -27.056) (-67.249, -9.439, -27.047) ( 0.06, 0.38, 0.04) +177: bond (-30.633, -25.999, -10.170) (-30.600, -25.974, -10.164) ( 0.11, 0.10, 0.06) +177: angle (-40.862, 34.218, -18.476) (-40.855, 34.229, -18.475) ( 0.02, 0.03, 0.01) +177: torsion ( -0.394, 0.036, 1.094) ( -0.393, 0.036, 1.097) ( 0.02, 0.00, 0.30) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 13.081, -11.814, 5.483) ( 13.082, -11.814, 5.483) ( 0.00, 0.00, 0.00) +177: electro ( -8.482, -5.916, -4.988) ( -8.482, -5.916, -4.988) ( 0.00, 0.00, 0.00) +177: 25 (301.981, -105.140, 116.200) (302.013, -105.103, 116.207) ( 0.01, 0.04, 0.01) +177: bond (247.377, -1.415, 95.326) (247.401, -1.391, 95.329) ( 0.01, 1.69, 0.00) +177: angle ( 9.935, -102.399, 11.221) ( 9.941, -102.388, 11.222) ( 0.07, 0.01, 0.01) +177: torsion ( 13.540, -2.349, -35.450) ( 13.541, -2.349, -35.447) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 30.680, -16.006, 36.690) ( 30.680, -16.003, 36.690) ( 0.00, 0.02, 0.00) +177: electro ( 0.449, 17.028, 8.413) ( 0.449, 17.028, 8.413) ( 0.00, 0.00, 0.00) +177: 26 (-48.127, -45.901, -29.735) (-48.099, -45.868, -29.729) ( 0.06, 0.07, 0.02) +177: bond (-163.266, 6.242, -62.884) (-163.245, 6.266, -62.882) ( 0.01, 0.38, 0.00) +177: angle (113.983, -50.151, 14.930) (113.990, -50.142, 14.932) ( 0.01, 0.02, 0.01) +177: torsion ( -0.811, -0.077, 1.712) ( -0.811, -0.077, 1.714) ( 0.02, 0.00, 0.10) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.135, -1.084, 16.039) ( 2.135, -1.084, 16.039) ( 0.00, 0.00, 0.00) +177: electro ( -0.168, -0.831, 0.468) ( -0.168, -0.831, 0.468) ( 0.00, 0.00, 0.00) +177: 27 (215.505, 204.878, 65.902) (215.528, 204.903, 65.906) ( 0.01, 0.01, 0.01) +177: bond (178.269, 51.348, 64.154) (178.290, 51.364, 64.157) ( 0.01, 0.03, 0.00) +177: angle ( 32.662, 155.314, 0.163) ( 32.664, 155.322, 0.163) ( 0.01, 0.01, 0.00) +177: torsion ( 0.325, -0.050, -0.859) ( 0.325, -0.050, -0.857) ( 0.01, 0.00, 0.12) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.602, -4.752, 2.472) ( 3.602, -4.752, 2.472) ( 0.01, 0.00, 0.00) +177: electro ( 0.647, 3.018, -0.028) ( 0.647, 3.018, -0.028) ( 0.00, 0.00, 0.00) +177: 28 ( 79.090, -164.187, 43.019) ( 79.122, -164.151, 43.028) ( 0.04, 0.02, 0.02) +177: bond ( 29.223, 52.556, 7.122) ( 29.247, 52.583, 7.125) ( 0.08, 0.05, 0.05) +177: angle ( 52.488, -224.762, 35.854) ( 52.495, -224.753, 35.856) ( 0.01, 0.00, 0.01) +177: torsion ( -0.555, 0.089, 1.476) ( -0.554, 0.089, 1.479) ( 0.02, 0.00, 0.19) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.194, 1.911, -1.050) ( -1.194, 1.911, -1.050) ( 0.00, 0.00, 0.00) +177: electro ( -0.872, 6.019, -0.383) ( -0.872, 6.019, -0.383) ( 0.00, 0.00, 0.00) +177: 29 (-19.992, 10.306, -8.017) (-19.972, 10.313, -8.013) ( 0.10, 0.07, 0.05) +177: bond (-23.634, 9.974, -9.891) (-23.614, 9.978, -9.888) ( 0.08, 0.04, 0.04) 178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) 178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) 178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) @@ -40611,6 +40260,51 @@ 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) 178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) +177: angle ( 4.940, 12.856, 1.179) ( 4.940, 12.859, 1.179) ( 0.01, 0.03, 0.00) +177: torsion ( 0.275, -0.037, -0.696) ( 0.275, -0.037, -0.695) ( 0.00, 0.00, 0.05) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.348, -10.851, -0.672) ( -3.348, -10.850, -0.672) ( 0.00, 0.00, 0.00) +177: electro ( 1.774, -1.636, 2.064) ( 1.774, -1.636, 2.064) ( 0.00, 0.00, 0.00) +177: 30 ( 28.568, 118.247, 2.614) ( 28.595, 118.276, 2.641) ( 0.10, 0.02, 1.02) +177: bond ( 26.025, 1.138, 9.660) ( 26.044, 1.157, 9.680) ( 0.07, 1.67, 0.20) +177: angle ( -2.031, 105.588, -8.649) ( -2.023, 105.597, -8.642) ( 0.39, 0.01, 0.08) +177: torsion ( -0.265, 0.055, 0.711) ( -0.265, 0.055, 0.711) ( 0.00, 0.00, 0.03) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.833, 12.485, 0.837) ( 4.833, 12.485, 0.837) ( 0.00, 0.00, 0.00) +177: electro ( 0.006, -1.018, 0.054) ( 0.006, -1.018, 0.054) ( 0.00, 0.00, 0.00) +177: 31 (-118.008, -29.322, 76.846) (-117.980, -29.294, 76.872) ( 0.02, 0.09, 0.03) +177: bond (-60.072, 25.033, 41.153) (-60.053, 25.052, 41.171) ( 0.03, 0.07, 0.04) +177: angle (-57.334, -58.998, 31.573) (-57.325, -58.989, 31.580) ( 0.01, 0.01, 0.02) +177: torsion ( -0.243, 0.254, 1.067) ( -0.243, 0.254, 1.068) ( 0.01, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.358, 4.364, 3.091) ( -0.358, 4.364, 3.091) ( 0.00, 0.00, 0.00) +177: electro ( -0.002, 0.024, -0.038) ( -0.002, 0.024, -0.038) ( 0.00, 0.00, 0.00) +177: 32 ( 21.941, 96.497, -38.091) ( 21.968, 96.524, -38.065) ( 0.12, 0.03, 0.07) +177: bond ( 6.399, 78.046, -23.251) ( 6.418, 78.064, -23.233) ( 0.29, 0.02, 0.08) +177: angle ( 17.859, 16.298, -11.339) ( 17.867, 16.307, -11.331) ( 0.04, 0.05, 0.07) +177: torsion ( 0.103, 1.410, -0.517) ( 0.103, 1.410, -0.517) ( 0.00, 0.02, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.984, 0.260, -2.257) ( -1.984, 0.260, -2.257) ( 0.00, 0.00, 0.00) +177: electro ( -0.436, 0.483, -0.726) ( -0.436, 0.483, -0.726) ( 0.00, 0.00, 0.00) +177: 33 ( -0.203, -82.320, -65.334) ( -0.177, -82.294, -65.307) ( 0.54, 0.03, 0.04) +177: bond ( 0.483, -51.986, -43.271) ( 0.502, -51.967, -43.253) ( 0.92, 0.04, 0.04) +177: angle ( 0.825, -30.598, -10.208) ( 0.833, -30.590, -10.201) ( 0.59, 0.03, 0.07) +177: torsion ( 0.419, -0.019, 0.041) ( 0.420, -0.019, 0.041) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.518, 0.166, -11.482) ( -1.518, 0.166, -11.481) ( 0.00, 0.00, 0.00) +177: electro ( -0.414, 0.116, -0.413) ( -0.414, 0.116, -0.413) ( 0.00, 0.00, 0.00) +177: 34 ( 28.189, -56.951, -1.521) ( 28.193, -56.938, -1.518) ( 0.02, 0.02, 0.17) +177: bond ( 22.740, -62.102, 3.059) ( 22.742, -62.090, 3.059) ( 0.01, 0.02, 0.01) +177: angle ( 8.629, 2.796, -7.421) ( 8.631, 2.796, -7.419) ( 0.03, 0.01, 0.03) +177: torsion ( 0.979, 0.305, -1.082) ( 0.979, 0.305, -1.082) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.351, 1.650, 3.098) ( -4.351, 1.650, 3.098) ( 0.00, 0.00, 0.00) +177: electro ( 0.192, 0.402, 0.825) ( 0.192, 0.402, 0.825) ( 0.00, 0.00, 0.00) +177: 35 ( 23.961, 22.658, -58.454) ( 23.965, 22.662, -58.442) ( 0.01, 0.02, 0.02) +177: bond ( 15.695, 24.384, -60.652) ( 15.696, 24.386, -60.640) ( 0.01, 0.01, 0.02) +177: angle ( 12.639, -1.024, 2.860) ( 12.642, -1.022, 2.861) ( 0.02, 0.18, 0.02) +177: torsion ( -0.438, 0.017, -0.107) ( -0.438, 0.017, -0.107) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) 178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) 178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) @@ -40656,6 +40350,50 @@ 178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) 178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) 178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) +177: vdw ( -4.537, -1.666, -1.662) ( -4.537, -1.666, -1.662) ( 0.00, 0.00, 0.00) +177: electro ( 0.603, 0.947, 1.106) ( 0.603, 0.947, 1.106) ( 0.00, 0.00, 0.00) +177: 36 ( 63.903, 1.291, -9.759) ( 63.917, 1.294, -9.756) ( 0.02, 0.20, 0.03) +177: bond ( 65.790, -3.836, -9.623) ( 65.804, -3.836, -9.622) ( 0.02, 0.01, 0.01) +177: angle ( -0.500, 5.235, -5.508) ( -0.500, 5.237, -5.506) ( 0.00, 0.04, 0.04) +177: torsion ( -0.009, -0.753, 0.237) ( -0.009, -0.753, 0.237) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.878, 0.527, 4.101) ( -0.878, 0.527, 4.101) ( 0.00, 0.00, 0.00) +177: electro ( -0.499, 0.119, 1.034) ( -0.499, 0.119, 1.034) ( 0.00, 0.00, 0.00) +177: 37 ( -9.271, 60.648, -9.108) ( -9.268, 60.661, -9.105) ( 0.04, 0.02, 0.03) +177: bond (-17.431, 62.884, -7.653) (-17.430, 62.897, -7.652) ( 0.01, 0.02, 0.01) +177: angle ( 8.734, 1.467, -7.843) ( 8.736, 1.467, -7.841) ( 0.02, 0.01, 0.03) +177: torsion ( 1.973, 0.481, -0.542) ( 1.973, 0.481, -0.542) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.279, -4.010, 5.533) ( -2.279, -4.010, 5.533) ( 0.00, 0.00, 0.00) +177: electro ( -0.268, -0.174, 1.397) ( -0.268, -0.174, 1.397) ( 0.00, 0.00, 0.00) +177: 38 (-16.458, -18.347, 59.777) (-16.455, -18.343, 59.789) ( 0.02, 0.02, 0.02) +177: bond (-14.915, -23.631, 60.460) (-14.914, -23.629, 60.472) ( 0.01, 0.01, 0.02) +177: angle ( -6.543, 3.669, -0.179) ( -6.540, 3.671, -0.179) ( 0.04, 0.05, 0.01) +177: torsion ( 0.344, -0.544, -0.128) ( 0.344, -0.544, -0.128) ( 0.00, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 3.903, 1.685, -0.006) ( 3.903, 1.685, -0.006) ( 0.00, 0.00, 0.00) +177: electro ( 0.753, 0.475, -0.371) ( 0.753, 0.475, -0.371) ( 0.00, 0.00, 0.00) +177: 39 (-25.095, 56.685, 3.665) (-25.091, 56.698, 3.668) ( 0.02, 0.02, 0.07) +177: bond (-22.755, 61.554, -3.326) (-22.753, 61.566, -3.326) ( 0.01, 0.02, 0.01) +177: angle ( -9.216, -3.000, 7.499) ( -9.213, -3.000, 7.501) ( 0.02, 0.01, 0.03) +177: torsion ( -0.769, -0.189, 1.757) ( -0.769, -0.189, 1.757) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.660, -1.802, -2.186) ( 6.660, -1.802, -2.186) ( 0.00, 0.00, 0.00) +177: electro ( 0.985, 0.123, -0.078) ( 0.985, 0.123, -0.078) ( 0.00, 0.00, 0.00) +177: 40 (-65.919, -0.873, 16.880) (-65.906, -0.870, 16.884) ( 0.02, 0.22, 0.02) +177: bond (-66.810, 3.375, 10.478) (-66.796, 3.376, 10.478) ( 0.02, 0.01, 0.01) +177: angle ( 1.413, -5.003, 10.616) ( 1.413, -5.001, 10.618) ( 0.01, 0.04, 0.02) +177: torsion ( -0.080, -0.246, -0.431) ( -0.080, -0.246, -0.431) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.119, -0.016, -3.644) ( -0.119, -0.016, -3.644) ( 0.00, 0.00, 0.00) +177: electro ( -0.323, 1.018, -0.138) ( -0.323, 1.018, -0.138) ( 0.00, 0.00, 0.00) +177: 41 ( 12.030, -60.568, 14.896) ( 12.034, -60.555, 14.899) ( 0.03, 0.02, 0.02) +177: bond ( 18.258, -63.191, 7.895) ( 18.259, -63.178, 7.896) ( 0.01, 0.02, 0.01) +177: angle ( -7.961, -0.960, 10.725) ( -7.959, -0.960, 10.727) ( 0.02, 0.02, 0.02) +177: torsion ( -0.871, -0.147, 0.836) ( -0.871, -0.147, 0.836) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.556, 3.027, -5.023) ( 2.556, 3.028, -5.023) ( 0.00, 0.00, 0.00) +177: electro ( 0.049, 0.702, 0.463) ( 0.049, 0.702, 0.463) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) 178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) @@ -40705,6 +40443,51 @@ 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: 42 ( -9.460, 56.170, 5.244) ( -9.457, 56.183, 5.247) ( 0.04, 0.02, 0.05) +177: bond (-16.292, 56.900, -2.500) (-16.291, 56.913, -2.500) ( 0.01, 0.02, 0.01) +177: angle ( 9.866, 3.363, 12.263) ( 9.868, 3.363, 12.266) ( 0.02, 0.00, 0.02) +177: torsion ( -0.024, -0.006, 0.020) ( -0.023, -0.006, 0.020) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -2.417, -3.477, -3.780) ( -2.417, -3.477, -3.780) ( 0.00, 0.00, 0.00) +177: electro ( -0.594, -0.611, -0.759) ( -0.594, -0.611, -0.759) ( 0.00, 0.00, 0.00) +177: 43 ( 58.073, -1.976, 2.889) ( 58.087, -1.973, 2.891) ( 0.02, 0.13, 0.10) +177: bond ( 58.666, -3.179, -7.229) ( 58.680, -3.178, -7.228) ( 0.02, 0.01, 0.01) +177: angle ( 1.855, 1.963, 14.192) ( 1.855, 1.965, 14.195) ( 0.00, 0.11, 0.02) +177: torsion ( 0.010, -0.247, 0.188) ( 0.010, -0.247, 0.188) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.755, -0.423, -3.552) ( -1.755, -0.423, -3.552) ( 0.00, 0.00, 0.00) +177: electro ( -0.703, -0.090, -0.712) ( -0.703, -0.090, -0.712) ( 0.00, 0.00, 0.00) +177: 44 ( -2.553, -17.136, 55.620) ( -2.550, -17.132, 55.633) ( 0.12, 0.02, 0.02) +177: bond (-11.943, -20.711, 54.183) (-11.942, -20.709, 54.195) ( 0.01, 0.01, 0.02) +177: angle ( 12.833, 4.621, 4.594) ( 12.835, 4.623, 4.595) ( 0.02, 0.04, 0.01) +177: torsion ( 0.297, -0.227, -0.021) ( 0.297, -0.227, -0.021) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.070, -0.743, -2.352) ( -3.070, -0.743, -2.352) ( 0.00, 0.00, 0.00) +177: electro ( -0.671, -0.076, -0.784) ( -0.671, -0.076, -0.784) ( 0.00, 0.00, 0.00) +177: 45 ( 27.102, 34.168, 8.332) ( 27.110, 34.177, 8.334) ( 0.03, 0.03, 0.02) +177: bond ( 31.075, 30.987, 6.962) ( 31.082, 30.994, 6.962) ( 0.02, 0.02, 0.01) +177: angle ( -4.082, 3.876, 0.958) ( -4.081, 3.877, 0.958) ( 0.04, 0.04, 0.01) +177: torsion ( -0.015, 0.166, -0.674) ( -0.015, 0.166, -0.673) ( 0.00, 0.00, 0.09) +177: oop ( 0.003, -0.054, 0.224) ( 0.003, -0.054, 0.224) ( 0.00, 0.00, 0.00) +177: vdw ( 1.670, -2.499, 0.018) ( 1.670, -2.499, 0.018) ( 0.01, 0.00, 0.00) +177: electro ( -1.550, 1.693, 0.844) ( -1.550, 1.693, 0.844) ( 0.00, 0.00, 0.00) +177: 46 ( 1.997, 42.527, 11.125) ( 2.002, 42.540, 11.127) ( 0.24, 0.03, 0.02) +177: bond ( -7.218, 36.059, 9.415) ( -7.217, 36.072, 9.416) ( 0.01, 0.04, 0.01) +177: angle ( 33.747, 6.444, 1.182) ( 33.751, 6.444, 1.182) ( 0.01, 0.00, 0.00) +177: torsion ( 0.021, -0.670, 2.582) ( 0.021, -0.670, 2.583) ( 0.00, 0.01, 0.05) +177: oop ( 0.010, -0.092, 0.361) ( 0.010, -0.092, 0.361) ( 0.00, 0.00, 0.00) +177: vdw (-23.961, -0.589, -2.766) (-23.960, -0.589, -2.766) ( 0.00, 0.00, 0.00) +177: electro ( -0.603, 1.374, 0.352) ( -0.603, 1.374, 0.352) ( 0.00, 0.00, 0.00) +177: 47 ( 9.288, -38.945, -13.120) ( 9.293, -38.932, -13.118) ( 0.05, 0.03, 0.02) +177: bond ( 11.188, -38.851, -10.799) ( 11.189, -38.839, -10.798) ( 0.01, 0.03, 0.01) +177: angle ( 14.206, 3.896, 0.711) ( 14.210, 3.896, 0.711) ( 0.02, 0.01, 0.00) +177: torsion ( -0.076, 1.280, -4.685) ( -0.076, 1.281, -4.684) ( 0.00, 0.01, 0.03) +177: oop ( 0.019, 0.262, -0.924) ( 0.019, 0.262, -0.924) ( 0.00, 0.00, 0.01) +177: vdw (-16.315, -5.485, 2.850) (-16.314, -5.485, 2.850) ( 0.00, 0.00, 0.00) +177: electro ( 0.265, -0.047, -0.273) ( 0.265, -0.047, -0.273) ( 0.00, 0.00, 0.00) +177: 48 (-60.403, -5.035, 21.722) (-60.390, -5.032, 21.726) ( 0.02, 0.06, 0.01) +177: bond (-64.105, -1.676, 15.103) (-64.092, -1.676, 15.104) ( 0.02, 0.02, 0.01) +177: angle ( 1.444, -3.785, 5.707) ( 1.444, -3.783, 5.710) ( 0.01, 0.06, 0.04) 178: ---------------------------------------------------------------------------------------- 178: 1 (-483.685, -788.434, -25.900) (-483.635, -788.379, -25.858) ( 0.01, 0.01, 0.16) 178: bond (-123.483, -133.688, 12.161) (-123.445, -133.645, 12.191) ( 0.03, 0.03, 0.25) @@ -40794,6 +40577,51 @@ 178: bond ( 1.977, 0.804, 3.060) ( 1.996, 0.807, 3.104) ( 0.92, 0.24, 1.44) 178: angle (106.071, 506.715, -199.983) (106.072, 506.720, -199.984) ( 0.00, 0.00, 0.00) 178: torsion (-10.804, 13.214, 3.508) (-10.804, 13.214, 3.508) ( 0.00, 0.00, 0.00) +177: torsion ( 0.505, 0.134, 2.158) ( 0.505, 0.134, 2.158) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.001, 0.692, -0.603) ( -0.001, 0.692, -0.603) ( 0.00, 0.00, 0.00) +177: electro ( 1.754, -0.400, -0.643) ( 1.754, -0.400, -0.643) ( 0.00, 0.00, 0.00) +177: 49 ( 6.656, 15.165, 51.683) ( 6.661, 15.170, 51.692) ( 0.08, 0.03, 0.02) +177: bond ( 22.852, 22.698, 38.776) ( 22.855, 22.701, 38.784) ( 0.01, 0.01, 0.02) +177: angle (-29.656, -3.057, 19.263) (-29.655, -3.055, 19.263) ( 0.01, 0.07, 0.00) +177: torsion ( 0.273, 0.567, -0.493) ( 0.274, 0.567, -0.493) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 11.331, -3.920, -4.538) ( 11.332, -3.920, -4.538) ( 0.00, 0.00, 0.00) +177: electro ( 1.856, -1.123, -1.324) ( 1.856, -1.123, -1.324) ( 0.00, 0.00, 0.00) +177: 50 (-19.312, 60.730, -2.431) (-19.308, 60.742, -2.429) ( 0.02, 0.02, 0.11) +177: bond (-22.985, 58.803, 4.459) (-22.983, 58.816, 4.459) ( 0.01, 0.02, 0.01) +177: angle ( 3.694, 2.016, -7.548) ( 3.695, 2.016, -7.546) ( 0.05, 0.01, 0.03) +177: torsion ( 0.076, 0.028, 0.025) ( 0.076, 0.028, 0.025) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.302, -0.163, 0.422) ( -0.302, -0.163, 0.422) ( 0.00, 0.00, 0.00) +177: electro ( 0.205, 0.045, 0.211) ( 0.205, 0.045, 0.211) ( 0.00, 0.00, 0.00) +177: 51 ( 53.698, 9.523, -25.687) ( 53.711, 9.525, -25.684) ( 0.02, 0.03, 0.01) +177: bond ( 54.442, 4.355, -16.447) ( 54.455, 4.355, -16.445) ( 0.02, 0.01, 0.01) +177: angle ( -6.098, 11.773, -17.075) ( -6.098, 11.775, -17.073) ( 0.00, 0.02, 0.01) +177: torsion ( -0.007, -0.072, -0.041) ( -0.007, -0.072, -0.041) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 4.822, -6.594, 7.573) ( 4.822, -6.594, 7.573) ( 0.00, 0.00, 0.00) +177: electro ( 0.538, 0.061, 0.303) ( 0.538, 0.061, 0.303) ( 0.00, 0.00, 0.00) +177: 52 (-27.923, -23.350, -51.173) (-27.918, -23.345, -51.164) ( 0.02, 0.02, 0.02) +177: bond (-31.596, -29.504, -46.330) (-31.592, -29.500, -46.323) ( 0.01, 0.01, 0.02) +177: angle ( 3.410, 6.639, -6.557) ( 3.412, 6.641, -6.556) ( 0.04, 0.03, 0.02) +177: torsion ( -0.166, 0.111, 0.042) ( -0.166, 0.111, 0.042) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.262, -0.833, 1.812) ( 0.262, -0.833, 1.812) ( 0.00, 0.00, 0.00) +177: electro ( 0.167, 0.237, -0.139) ( 0.167, 0.237, -0.139) ( 0.00, 0.00, 0.00) +177: 53 ( 12.631, -21.243, -9.249) ( 12.635, -21.226, -9.248) ( 0.03, 0.08, 0.01) +177: bond ( 1.828, -15.373, 2.162) ( 1.828, -15.357, 2.162) ( 0.01, 0.11, 0.01) +177: angle ( 8.565, 1.417, 2.819) ( 8.568, 1.417, 2.819) ( 0.04, 0.01, 0.02) +177: torsion ( 1.344, -0.306, -3.313) ( 1.344, -0.306, -3.312) ( 0.01, 0.00, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.500, 1.282, 1.201) ( 0.500, 1.282, 1.201) ( 0.00, 0.00, 0.00) +177: electro ( 0.394, -8.262, -12.118) ( 0.394, -8.262, -12.118) ( 0.00, 0.00, 0.00) +177: 54 (-14.784, -53.918, -1.022) (-14.780, -53.905, -1.020) ( 0.03, 0.02, 0.23) +177: bond (-18.551, -53.271, -2.633) (-18.549, -53.258, -2.632) ( 0.01, 0.02, 0.01) +177: angle ( 1.160, -0.437, 0.650) ( 1.162, -0.437, 0.652) ( 0.18, 0.01, 0.13) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.402, -0.248, 0.900) ( 2.402, -0.248, 0.900) ( 0.00, 0.00, 0.00) 178: vdw ( 0.309, 2.550, -1.323) ( 0.309, 2.550, -1.323) ( 0.00, 0.00, 0.00) 178: electro ( -1.443, -1.778, 0.516) ( -1.443, -1.778, 0.516) ( 0.00, 0.00, 0.00) 178: 16 (109.581, 246.406, -35.465) (109.607, 246.412, -35.461) ( 0.02, 0.00, 0.01) @@ -40838,6 +40666,51 @@ 178: torsion ( 0.075, 0.834, -0.459) ( 0.075, 0.834, -0.459) ( 0.00, 0.01, 0.00) 178: vdw ( 0.594, 3.249, 2.581) ( 0.594, 3.249, 2.582) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( 0.204, 0.038, 0.061) ( 0.204, 0.038, 0.061) ( 0.00, 0.00, 0.00) +177: 55 (-30.552, 23.822, 40.548) (-30.546, 23.827, 40.555) ( 0.02, 0.02, 0.02) +177: bond (-33.370, 29.535, 35.300) (-33.365, 29.539, 35.305) ( 0.02, 0.01, 0.02) +177: angle ( -0.150, -6.357, 5.176) ( -0.149, -6.355, 5.177) ( 0.02, 0.02, 0.03) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 2.225, 1.329, -0.281) ( 2.225, 1.329, -0.281) ( 0.00, 0.00, 0.00) +177: electro ( 0.743, -0.686, 0.354) ( 0.743, -0.686, 0.354) ( 0.00, 0.00, 0.00) +177: 56 ( 4.719, 16.441, -53.633) ( 4.722, 16.445, -53.621) ( 0.06, 0.03, 0.02) +177: bond ( -0.778, 22.587, -52.280) ( -0.778, 22.589, -52.268) ( 0.02, 0.01, 0.02) +177: angle ( 3.260, -6.806, -2.990) ( 3.263, -6.805, -2.989) ( 0.07, 0.02, 0.01) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 1.444, 1.315, 1.369) ( 1.444, 1.315, 1.369) ( 0.00, 0.00, 0.00) +177: electro ( 0.792, -0.655, 0.268) ( 0.792, -0.655, 0.268) ( 0.00, 0.00, 0.00) +177: 57 ( -1.732, -47.778, -45.510) ( -1.730, -47.767, -45.503) ( 0.15, 0.02, 0.01) +177: bond ( 3.795, -54.841, -38.148) ( 3.796, -54.832, -38.144) ( 0.01, 0.02, 0.01) +177: angle ( -2.631, 5.826, -8.640) ( -2.629, 5.827, -8.638) ( 0.08, 0.01, 0.02) +177: torsion ( 0.589, -0.017, 0.083) ( 0.589, -0.017, 0.083) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -4.066, 1.758, 0.897) ( -4.066, 1.758, 0.897) ( 0.00, 0.00, 0.00) +177: electro ( 0.581, -0.504, 0.299) ( 0.581, -0.504, 0.299) ( 0.00, 0.00, 0.00) +177: 58 ( 50.420, 36.227, -10.971) ( 50.432, 36.232, -10.968) ( 0.02, 0.01, 0.03) +177: bond ( 55.952, 31.133, -6.287) ( 55.963, 31.136, -6.286) ( 0.02, 0.01, 0.01) +177: angle ( -2.282, 2.522, -7.819) ( -2.282, 2.523, -7.817) ( 0.02, 0.07, 0.03) +177: torsion ( 0.052, -0.097, -0.018) ( 0.052, -0.097, -0.018) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -3.740, 3.140, 2.809) ( -3.740, 3.140, 2.809) ( 0.00, 0.00, 0.00) +177: electro ( 0.439, -0.470, 0.344) ( 0.439, -0.470, 0.344) ( 0.00, 0.00, 0.00) +177: 59 (-56.455, -35.574, 6.114) (-56.444, -35.569, 6.117) ( 0.02, 0.02, 0.05) +177: bond (-59.090, -35.589, 6.014) (-59.080, -35.585, 6.015) ( 0.02, 0.01, 0.01) +177: angle ( 1.971, -2.844, 2.547) ( 1.971, -2.842, 2.550) ( 0.03, 0.05, 0.09) +177: torsion ( -0.002, -0.041, -0.260) ( -0.002, -0.041, -0.260) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.254, 2.953, -2.641) ( 0.254, 2.953, -2.641) ( 0.00, 0.00, 0.00) +177: electro ( 0.412, -0.053, 0.454) ( 0.412, -0.053, 0.454) ( 0.00, 0.00, 0.00) +177: 60 ( 50.380, -43.074, 21.150) ( 50.389, -43.067, 21.153) ( 0.02, 0.02, 0.02) +177: bond ( 52.215, -43.110, 20.266) ( 52.222, -43.104, 20.268) ( 0.02, 0.01, 0.01) +177: angle ( -0.583, -0.346, 0.764) ( -0.582, -0.345, 0.766) ( 0.05, 0.05, 0.17) +177: torsion ( -1.138, -1.119, 0.554) ( -1.138, -1.119, 0.554) ( 0.01, 0.01, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.230, 1.391, -0.524) ( -0.230, 1.391, -0.524) ( 0.00, 0.00, 0.00) +177: electro ( 0.117, 0.110, 0.090) ( 0.117, 0.110, 0.090) ( 0.00, 0.00, 0.00) +177: 61 ( -6.760, -9.653, 62.290) ( -6.757, -9.649, 62.303) ( 0.04, 0.04, 0.02) +177: bond ( -5.707, -18.261, 60.173) ( -5.707, -18.260, 60.185) ( 0.01, 0.01, 0.02) 178: 23 ( 75.683, -117.846, -173.470) ( 75.689, -117.836, -173.450) ( 0.01, 0.01, 0.01) 178: bond (-20.746, 33.175, -62.178) (-20.744, 33.181, -62.158) ( 0.01, 0.02, 0.03) 178: angle ( 97.257, -154.243, -114.792) ( 97.260, -154.239, -114.792) ( 0.00, 0.00, 0.00) @@ -40883,6 +40756,118 @@ 178: 30 (-75.889, 12.904, 204.837) (-75.885, 12.931, 204.841) ( 0.01, 0.21, 0.00) 178: bond ( -7.796, 60.835, 11.399) ( -7.795, 60.862, 11.401) ( 0.01, 0.04, 0.01) 178: angle (-73.100, -46.077, 195.991) (-73.097, -46.076, 195.995) ( 0.00, 0.00, 0.00) +177: angle ( -2.134, 9.751, 2.757) ( -2.132, 9.754, 2.757) ( 0.09, 0.02, 0.01) +177: torsion ( 0.825, -0.029, 0.070) ( 0.825, -0.029, 0.070) ( 0.01, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.163, -1.019, -0.626) ( 0.163, -1.019, -0.626) ( 0.00, 0.00, 0.00) +177: electro ( 0.093, -0.096, -0.083) ( 0.093, -0.096, -0.083) ( 0.00, 0.00, 0.00) +177: 62 ( 48.800, 36.802, -0.913) ( 48.811, 36.808, -0.910) ( 0.02, 0.02, 0.23) +177: bond ( 52.179, 33.691, -4.765) ( 52.189, 33.695, -4.765) ( 0.02, 0.01, 0.01) +177: angle ( -2.735, 5.228, 7.025) ( -2.734, 5.229, 7.028) ( 0.02, 0.03, 0.03) +177: torsion ( -0.332, 0.433, -0.571) ( -0.332, 0.433, -0.571) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.358, -2.314, -2.542) ( -0.358, -2.314, -2.542) ( 0.00, 0.00, 0.00) +177: electro ( 0.045, -0.235, -0.060) ( 0.045, -0.235, -0.060) ( 0.00, 0.00, 0.00) +177: 63 (-44.626, 39.990, -8.474) (-44.617, 39.997, -8.471) ( 0.02, 0.02, 0.04) +177: bond (-46.989, 36.366, -12.293) (-46.980, 36.371, -12.293) ( 0.02, 0.01, 0.01) +177: angle ( 1.890, 6.515, 12.055) ( 1.890, 6.517, 12.057) ( 0.04, 0.02, 0.02) +177: torsion ( -0.548, -0.498, 0.621) ( -0.548, -0.498, 0.621) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.844, -2.227, -8.803) ( 0.844, -2.227, -8.803) ( 0.00, 0.00, 0.00) +177: electro ( 0.176, -0.165, -0.054) ( 0.176, -0.165, -0.054) ( 0.00, 0.00, 0.00) +177: ok 36 # gradients +177: ok 37 # energy +177: +177: V A L I D A T E G R A D I E N T S +177: +177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +177: ---------------------------------------------------------------------------------------- +177: 1 (217.044, -41.967, 0.965) (217.081, -41.921, 0.968) ( 0.02, 0.11, 0.32) +177: bond ( 98.283, -136.446, 0.429) ( 98.310, -136.411, 0.430) ( 0.03, 0.03, 0.03) +177: angle (108.109, 94.020, -0.224) (108.119, 94.030, -0.224) ( 0.01, 0.01, 0.00) +177: torsion ( -0.000, 0.002, 0.769) ( -0.000, 0.002, 0.772) ( 0.00, 0.00, 0.21) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 6.972, 1.025, -0.006) ( 6.972, 1.026, -0.006) ( 0.00, 0.02, 0.00) +177: electro ( 3.680, -0.569, -0.004) ( 3.680, -0.569, -0.004) ( 0.00, 0.00, 0.00) +177: 2 (-47.166, -62.201, 0.047) (-47.133, -62.163, 0.053) ( 0.07, 0.06, 0.03) +177: bond ( 2.183, -37.674, -0.047) ( 2.207, -37.646, -0.047) ( 1.12, 0.07, 0.00) +177: angle (-48.885, -24.699, 0.210) (-48.876, -24.689, 0.211) ( 0.02, 0.04, 0.03) +177: torsion ( -0.000, -0.001, -0.116) ( -0.000, -0.001, -0.111) ( 0.00, 0.00, 0.06) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -0.464, 0.172, -0.000) ( -0.464, 0.172, -0.000) ( 0.00, 0.00, 0.00) +177: 3 ( -0.007, -0.199, -0.169) ( 0.025, -0.163, -0.163) ( 0.02, 0.71, 0.09) +177: bond ( -8.735, 15.518, 0.028) ( -8.712, 15.547, 0.027) ( 0.27, 0.18, 0.00) +177: angle ( 32.220, -21.912, -0.057) ( 32.229, -21.905, -0.057) ( 0.03, 0.03, 0.00) +177: torsion ( -0.000, 0.000, -0.167) ( -0.000, 0.000, -0.162) ( 0.00, 0.00, 0.10) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-21.286, 6.216, 0.027) (-21.286, 6.216, 0.027) ( 0.00, 0.00, 0.00) +177: electro ( -2.206, -0.021, 0.001) ( -2.206, -0.021, 0.001) ( 0.00, 0.00, 0.00) +177: 4 ( 48.113, 21.924, -0.078) ( 48.140, 21.952, -0.052) ( 0.06, 0.12, 0.21) +177: bond ( 5.579, 9.409, -0.160) ( 5.598, 9.427, -0.141) ( 0.34, 0.20, 0.30) +177: angle ( 55.601, 17.739, -0.020) ( 55.610, 17.748, -0.014) ( 0.02, 0.05, 0.01) +177: torsion ( 0.000, -0.000, 0.125) ( 0.000, -0.000, 0.125) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-12.294, -5.214, -0.022) (-12.294, -5.214, -0.022) ( 0.00, 0.00, 0.00) +177: electro ( -0.773, -0.009, -0.001) ( -0.773, -0.009, -0.001) ( 0.00, 0.00, 0.00) +177: 5 ( 32.755, -22.139, -0.348) ( 32.766, -22.118, -0.348) ( 0.03, 0.10, 0.02) +177: bond ( -4.057, -6.858, -0.005) ( -4.050, -6.838, -0.005) ( 0.17, 0.29, 0.00) +177: angle ( -2.186, 1.292, -0.127) ( -2.183, 1.293, -0.127) ( 0.14, 0.08, 0.00) +177: torsion ( 0.001, -0.000, -0.181) ( 0.001, -0.000, -0.180) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 38.247, -9.107, -0.046) ( 38.248, -9.107, -0.046) ( 0.00, 0.00, 0.00) +177: electro ( 0.751, -7.466, 0.010) ( 0.751, -7.466, 0.010) ( 0.00, 0.00, 0.00) +177: 6 (-165.539, 22.277, -0.538) (-165.515, 22.298, -0.537) ( 0.01, 0.09, 0.04) +177: bond (-102.426, 142.178, -0.414) (-102.405, 142.193, -0.414) ( 0.02, 0.01, 0.02) +177: angle (-102.464, -133.859, 0.470) (-102.461, -133.854, 0.469) ( 0.00, 0.00, 0.05) +177: torsion ( -0.000, -0.002, -0.668) ( -0.000, -0.002, -0.667) ( 0.00, 0.00, 0.08) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 44.794, 13.953, 0.080) ( 44.796, 13.953, 0.080) ( 0.00, 0.00, 0.00) +177: electro ( -5.443, 0.007, -0.005) ( -5.443, 0.007, -0.005) ( 0.00, 0.00, 0.00) +177: 7 (-20.820, 26.022, 0.060) (-20.805, 26.025, 0.061) ( 0.07, 0.01, 0.01) +177: bond (-20.292, 0.224, 0.019) (-20.278, 0.223, 0.019) ( 0.07, 0.00, 0.00) +177: angle ( 0.222, 20.146, 0.024) ( 0.222, 20.149, 0.024) ( 0.00, 0.02, 0.00) +177: torsion ( 0.000, -0.000, 0.009) ( 0.000, -0.000, 0.010) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.726, 5.394, 0.008) ( -1.726, 5.394, 0.008) ( 0.00, 0.00, 0.00) +177: electro ( 0.976, 0.259, 0.001) ( 0.976, 0.259, 0.001) ( 0.00, 0.00, 0.00) +177: 8 (-23.697, 38.579, 0.065) (-23.690, 38.590, 0.066) ( 0.03, 0.03, 0.01) +177: bond ( 10.313, 17.407, 0.011) ( 10.317, 17.417, 0.011) ( 0.04, 0.06, 0.00) +177: angle (-17.330, 10.263, 0.028) (-17.328, 10.264, 0.028) ( 0.01, 0.01, 0.00) +177: torsion ( -0.000, 0.000, -0.005) ( -0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-19.009, 11.655, 0.032) (-19.008, 11.656, 0.032) ( 0.00, 0.00, 0.00) +177: electro ( 2.329, -0.747, -0.001) ( 2.329, -0.747, -0.001) ( 0.00, 0.00, 0.00) +177: 9 (-41.100, -31.821, -0.090) (-41.092, -31.812, -0.088) ( 0.02, 0.03, 0.02) +177: bond ( 3.583, -4.301, -0.008) ( 3.589, -4.293, -0.008) ( 0.16, 0.19, 0.00) +177: angle (-11.835, -9.893, -0.020) (-11.834, -9.892, -0.018) ( 0.01, 0.01, 0.00) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-34.686, -18.266, -0.067) (-34.685, -18.266, -0.067) ( 0.00, 0.00, 0.00) +177: electro ( 1.838, 0.640, 0.005) ( 1.838, 0.640, 0.005) ( 0.00, 0.00, 0.00) +177: 10 ( -8.246, -17.014, 1.017) ( -8.240, -17.012, 1.027) ( 0.07, 0.01, 0.99) +177: bond ( -3.280, -0.271, 4.647) ( -3.275, -0.271, 4.656) ( 0.14, 0.00, 0.20) +177: angle ( -5.220, -13.791, -4.475) ( -5.218, -13.789, -4.474) ( 0.03, 0.02, 0.02) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.507, -2.830, 0.968) ( -0.507, -2.830, 0.968) ( 0.00, 0.00, 0.00) +177: electro ( 0.762, -0.121, -0.123) ( 0.762, -0.121, -0.123) ( 0.00, 0.00, 0.00) +177: 11 ( -8.139, -17.024, -0.916) ( -8.133, -17.022, -0.906) ( 0.08, 0.01, 0.92) +177: bond ( -3.185, -0.252, -4.513) ( -3.180, -0.252, -4.504) ( 0.15, 0.00, 0.21) +177: angle ( -5.204, -13.823, 4.447) ( -5.203, -13.821, 4.447) ( 0.03, 0.02, 0.02) +177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.510, -2.828, -0.973) ( -0.510, -2.827, -0.973) ( 0.00, 0.00, 0.00) +177: electro ( 0.759, -0.122, 0.123) ( 0.759, -0.122, 0.123) ( 0.00, 0.00, 0.00) +177: 12 ( 16.579, 83.343, -0.081) ( 16.595, 83.346, -0.081) ( 0.09, 0.00, 0.00) +177: bond ( 21.865, 0.904, -0.025) ( 21.880, 0.904, -0.025) ( 0.07, 0.01, 0.00) +177: angle ( -3.076, 74.463, -0.266) ( -3.076, 74.465, -0.267) ( 0.00, 0.00, 0.01) +177: torsion ( 0.000, 0.001, 0.216) ( 0.000, 0.001, 0.216) ( 0.00, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: electro ( -2.210, 7.976, -0.006) ( -2.210, 7.976, -0.006) ( 0.00, 0.00, 0.00) +177: ok 38 # gradients +177: 1..38 178: torsion ( 2.398, 0.066, 1.288) ( 2.398, 0.066, 1.288) ( 0.01, 0.00, 0.00) 178: vdw ( 2.608, -1.920, -3.842) ( 2.609, -1.920, -3.842) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -40932,6 +40917,16 @@ 178: 4 (-33.035, 14.265, 14.129) (-33.023, 14.277, 14.141) ( 0.04, 0.08, 0.09) 178: bond (-20.220, 20.248, 21.069) (-20.211, 20.257, 21.079) ( 0.04, 0.04, 0.05) 178: angle ( 14.957, 14.055, 0.831) ( 14.959, 14.057, 0.834) ( 0.01, 0.02, 0.20) +173/229 Test #177: test_ffgaff_1 .................... Passed 16.16 sec +test 179 + Start 179: test_ffmmff94_1 + +179: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "1" +179: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +179: Environment variables: +179: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +179: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +179: Test timeout computed to be: 1500 178: torsion ( -0.004, -0.021, 0.016) ( -0.004, -0.021, 0.016) ( 0.00, 0.00, 0.00) 178: vdw (-27.768, -20.017, -7.788) (-27.767, -20.016, -7.788) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -40976,6 +40971,7 @@ 178: angle (-167.688, 157.180, -45.457) (-167.679, 157.192, -45.442) ( 0.01, 0.01, 0.03) 178: torsion ( 33.886, 145.372, -37.446) ( 33.886, 145.371, -37.446) ( 0.00, 0.00, 0.00) 178: vdw ( -0.324, 0.265, -0.218) ( -0.324, 0.265, -0.218) ( 0.00, 0.00, 0.00) +179: # Testing MMFF94 Force Field... 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 12 (-22.088, -22.217, -29.969) (-22.084, -22.208, -29.948) ( 0.02, 0.04, 0.07) 178: bond ( -6.016, -21.410, -36.088) ( -6.016, -21.403, -36.068) ( 0.01, 0.03, 0.06) @@ -41066,50 +41062,6 @@ 178: angle (-36.168, -7.559, -11.915) (-36.165, -7.556, -11.913) ( 0.01, 0.03, 0.02) 178: torsion ( -0.050, 0.462, -0.417) ( -0.049, 0.462, -0.417) ( 0.00, 0.00, 0.00) 178: vdw ( 8.322, 7.154, -0.399) ( 8.322, 7.154, -0.399) ( 0.00, 0.00, 0.00) -179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) -179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) -179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) -179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) -179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) -179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) -179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) -179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) -179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) -179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) -179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) -179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02) 178: bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04) @@ -41293,6 +41245,14 @@ 178: vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10) +179: ok 1 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 178: bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05) 178: angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01) 178: torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00) @@ -41608,51 +41568,6 @@ 178: 49 ( 27.346, 12.069, 61.421) ( 27.357, 12.077, 61.439) ( 0.04, 0.07, 0.03) 178: bond ( 27.464, 27.278, 46.599) ( 27.470, 27.284, 46.615) ( 0.02, 0.02, 0.04) 178: angle (-45.485, -9.884, 32.585) (-45.483, -9.881, 32.586) ( 0.01, 0.02, 0.00) -179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) -179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) -179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) -179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) -179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) -179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) -179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) -179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) -179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) -179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) -179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 178: torsion ( 1.360, 1.464, -1.659) ( 1.361, 1.464, -1.659) ( 0.02, 0.00, 0.01) 178: vdw ( 44.008, -6.790, -16.103) ( 44.009, -6.790, -16.103) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -41742,7 +41657,7 @@ 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 36 # gradients 178: 1..36 -177/229 Test #178: test_ffghemical_1 ................ Passed 10.31 sec +174/229 Test #178: test_ffghemical_1 ................ Passed 19.13 sec test 180 Start 180: test_ffmmff94_2 @@ -41761,51 +41676,50 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- -179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) -179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) -179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) -179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) -179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) -179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) -179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) -179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) -179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) -179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) -179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) +179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) +179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) +179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) +179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) +179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) +179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) +179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) +179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) +179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) +179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) +179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) +179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 180: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) 180: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) 180: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) @@ -41850,6 +41764,51 @@ 180: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) 180: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) 180: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) +179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) +179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) +179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) +179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) +179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) +179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) +179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) +179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) +179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) +179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) +179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) +179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 180: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) 180: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) 180: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) @@ -41883,7 +41842,7 @@ 180: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) 180: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) 180: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) -180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) 180: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) 180: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) @@ -41895,6 +41854,51 @@ 180: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) 180: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) 180: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) +179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) +179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) +179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) +179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) +179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) +179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) +179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) +179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) +179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) +179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) +179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) +179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) +179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) +179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) +179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) +179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) +179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) +179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) +179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) +179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) +179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) +179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) +179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) +179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) +179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) +179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) +179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) +179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) +179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) +179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) +179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) +179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) +179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) +179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) +179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) +179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) +179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) +179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) +179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) +179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) +179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) +179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) +179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 180: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) 180: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) 180: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) @@ -41951,6 +41955,52 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- +179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) +179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) +179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) +179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) +179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) +179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) +179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) +179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) +179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) +179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) +179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) +179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) +179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) +179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) +179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) +179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) +179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) +179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) +179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) +179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) +179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) +179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) +179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) +179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) +179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) +179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) +179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) +179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) +179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) +179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) +179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) +179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) +179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) +179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) +179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) +179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) +179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) +179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) +179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) +179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) +179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) +179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) +17: /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr +18: 135 180: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) 180: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) 180: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) @@ -41995,10 +42045,55 @@ 180: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) 180: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) 180: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) +179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) +179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) +179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) +179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) +179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) +179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) +179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) +179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) +179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) +179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) +179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) +179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) +179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) +179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) +179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) +179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) +179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) +179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) +179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) +179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) +179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) +179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) +179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) +179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) +179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) +179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) +179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 180: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) 180: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) 180: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) @@ -42040,6 +42135,51 @@ 180: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) 180: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) 180: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 180: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) 180: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) @@ -42054,7 +42194,7 @@ 180: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) 180: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) 180: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) @@ -42070,7 +42210,7 @@ 180: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) 180: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) @@ -42078,15 +42218,68 @@ 180: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) 180: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) 180: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) 180: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) 180: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) +179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) +179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) +179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) +179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) +179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) +179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) +179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) +179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) +179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) +179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) +179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) +179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) +179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) +179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) +179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) +179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) +179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) +179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) +179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) +179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) +179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) +179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) +179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) +179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) +179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) +179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) +179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) +179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) +179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) +179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) +179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) +179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) +179: ok 2 # gradients +179: ok 3 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 180: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) 180: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) 180: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) @@ -42102,7 +42295,7 @@ 180: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) 180: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) 180: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) @@ -42110,7 +42303,7 @@ 180: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) 180: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) 180: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) @@ -42144,6 +42337,71 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- +179: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) +179: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) +179: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) +179: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) +179: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) +179: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) +179: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) +179: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) +179: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) +179: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) +179: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) +179: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) +179: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) +179: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) +179: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) +179: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) +179: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) +179: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) +179: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) +179: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) +179: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) +179: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) +179: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) +179: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) +179: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) +179: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) +179: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) +179: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) +179: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) +179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) +179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) +179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) +179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) +179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) +179: ok 4 # gradients +179: ok 5 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 180: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) 180: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) 180: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) @@ -42188,6 +42446,87 @@ 180: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) 180: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) 180: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) +179: 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) +179: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) +179: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) +179: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) +179: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) +179: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) +179: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) +179: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) +179: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) +179: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) +179: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) +179: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) +179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) +179: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) +179: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) +179: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) +179: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) +179: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) +179: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) +179: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) +179: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) +179: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) +179: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) +179: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) +179: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) +179: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) +179: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) +179: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) +179: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) +179: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) +179: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) +179: 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) +179: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) +179: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) +179: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) +179: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) +179: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) +179: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) +179: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) +179: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) +179: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) +179: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) +179: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) +179: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) +179: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) +179: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) +179: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) +179: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) +179: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 6 # gradients +179: ok 7 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 180: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) 180: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) 180: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) @@ -42233,6 +42572,50 @@ 180: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) 180: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) +179: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) +179: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) +179: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) +179: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) +179: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) +179: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) +179: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) +179: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) +179: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) +179: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) +179: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) +179: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) +179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) +179: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) +179: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) +179: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) +179: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) +179: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) +179: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) +179: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) +179: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) +179: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) +179: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) +179: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) +179: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) +179: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) +179: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) +179: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 180: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) 180: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) 180: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) @@ -42245,7 +42628,7 @@ 180: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) 180: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) 180: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) 180: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) 180: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) @@ -42278,6 +42661,35 @@ 180: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) 180: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) 180: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) +179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) +179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) +179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) +179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) +179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) +179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) +179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) +179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) +179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) +179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) +179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) +179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) +179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) +179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) +179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) +179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) +179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) +179: ok 8 # gradients +179: ok 9 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 180: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) 180: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) @@ -42311,23 +42723,67 @@ 180: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) 180: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) 180: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) 180: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) 180: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) +179: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) +179: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) +179: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) +179: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) +179: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) +179: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) +179: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) +179: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) +179: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) +179: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) +179: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) +179: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) +179: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) +179: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) +179: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) +179: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) +179: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) +179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) +179: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) +179: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) +179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) +179: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) +179: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 180: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) 180: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) 180: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) 180: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) @@ -42335,7 +42791,7 @@ 180: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) 180: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) 180: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) @@ -42343,7 +42799,7 @@ 180: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) 180: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) 180: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) @@ -42351,7 +42807,7 @@ 180: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 6 # gradients 180: ok 7 # energy 180: ---------------------------------------------------------------------------------------- @@ -42361,6 +42817,75 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- +179: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) +179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) +179: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) +179: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) +179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) +179: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) +179: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) +179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) +179: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) +179: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) +179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) +179: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) +179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) +179: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) +179: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) +179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +179: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) +179: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) +179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +179: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) +179: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) +179: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 10 # gradients +179: ok 11 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 180: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) 180: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) 180: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) @@ -42405,6 +42930,50 @@ 180: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) 180: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) 180: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) +179: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) +179: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) +179: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) +179: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) +179: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) +179: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) +179: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) +179: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) +179: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) +179: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) +179: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) +179: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) +179: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) +179: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) +179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) +179: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) +179: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) +179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) +179: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) +179: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 180: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) 180: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) 180: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) @@ -42450,6 +43019,51 @@ 180: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) 180: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) +179: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) +179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) +179: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) +179: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) +179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) +179: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) +179: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) +179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) +179: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) +179: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) +179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) +179: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) +179: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) +179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) +179: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) +179: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 180: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) 180: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) 180: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) @@ -42495,8 +43109,32 @@ 180: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) 180: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +179: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) +179: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) +179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +179: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) +179: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) +179: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 12 # gradients +179: ok 13 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 180: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) 180: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) @@ -42504,7 +43142,7 @@ 180: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) 180: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) 180: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) @@ -42528,7 +43166,7 @@ 180: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 8 # gradients 180: ok 9 # energy 180: ---------------------------------------------------------------------------------------- @@ -42538,6 +43176,50 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- +179: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) +179: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) +179: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) +179: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) +179: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) +179: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) +179: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) +179: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) +179: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) +179: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) +179: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) +179: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) +179: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) +179: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) +179: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) +179: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) +179: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) +179: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) +179: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) +179: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) +179: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) +179: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) +179: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) +179: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) +179: 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96) +179: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) +179: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) +179: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) +179: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) +179: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) +179: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) +179: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) +179: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) +179: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) +179: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) +179: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) +179: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) +179: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) +179: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) +179: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) +179: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) +179: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) +179: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) +179: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 180: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) 180: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) 180: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) @@ -42582,140 +43264,51 @@ 180: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) 180: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) 180: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) -179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) -179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) -179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) -179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) -179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) -179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) -179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) -179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) -179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) -179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) -179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) -179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) -179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) -179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) +179: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) +179: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) +179: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) +179: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) +179: 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42) +179: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) +179: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) +179: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) +179: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) +179: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) +179: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) +179: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) +179: 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87) +179: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) +179: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) +179: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) +179: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) +179: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) +179: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) +179: 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13) +179: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) +179: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) +179: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) +179: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) +179: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) +179: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) +179: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) +179: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) +179: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) +179: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) +179: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) +179: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) +179: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) +179: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) +179: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) +179: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) +179: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) +179: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) +179: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) +179: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) +179: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) +179: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) +179: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) +179: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) 180: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) @@ -42761,6 +43354,51 @@ 180: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) 180: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) 180: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) +179: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) +179: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) +179: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) +179: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) +179: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) +179: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) +179: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) +179: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) +179: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) +179: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) +179: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) +179: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) +179: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) +179: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) +179: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) +179: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) +179: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) +179: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) +179: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) +179: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) +179: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) +179: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) +179: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) +179: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) +179: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) +179: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) +179: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) +179: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) +179: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) +179: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) +179: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) +179: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) +179: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) +179: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) +179: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) +179: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) +179: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) +179: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) +179: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) +179: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) +179: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) +179: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) +179: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) +179: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) +179: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 180: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) 180: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) 180: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) @@ -42806,6 +43444,50 @@ 180: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) 180: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) +179: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) +179: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) +179: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) +179: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) +179: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) +179: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) +179: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) +179: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) +179: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) +179: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) +179: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) +179: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) +179: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) +179: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) +179: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) +179: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) +179: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) +179: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) +179: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) +179: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) +179: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) +179: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) +179: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) +179: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) +179: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) +179: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) +179: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) +179: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) +179: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) +179: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) +179: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) +179: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) +179: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) +179: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) +179: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) +179: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) +179: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) +179: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) +179: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 180: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) @@ -42831,7 +43513,7 @@ 180: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) 180: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) 180: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) @@ -42847,68 +43529,60 @@ 180: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) 180: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) -179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +179: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) +179: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) +179: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) -179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) -179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) -179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) -179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) -179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) -179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) -179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) -179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) -179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) -179: ok 2 # gradients -179: ok 3 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- +179: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) +179: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) +179: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) +179: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) +179: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) +179: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) +179: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) +179: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) +179: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) +179: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) +179: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) +179: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) +179: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) +179: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) +179: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) +179: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) +179: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) +179: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) +179: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) +179: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) +179: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) +179: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) +179: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) +179: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) +179: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) +179: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) +179: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 180: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) 180: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) 180: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) 180: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) @@ -42958,6 +43632,51 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- +179: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) +179: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) +179: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) +179: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) +179: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) +179: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) +179: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) +179: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) +179: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) +179: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) +179: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) +179: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) +179: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) +179: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) +179: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) +179: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) +179: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) +179: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) +179: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) +179: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) +179: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) +179: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) +179: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) +179: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) +179: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) +179: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) +179: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) +179: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) +179: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) +179: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) +179: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) +179: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) +179: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) +179: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) +179: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) +179: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) +179: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) +179: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) +179: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) +179: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) +179: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) +179: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) +179: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 180: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) 180: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) 180: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) @@ -43002,71 +43721,50 @@ 180: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) 180: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) 180: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) -179: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) -179: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) -179: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) -179: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) -179: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) -179: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) -179: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) -179: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) -179: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) -179: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) -179: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) -179: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) -179: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) -179: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) -179: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) -179: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) -179: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) -179: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) -179: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) -179: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) -179: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) -179: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) -179: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) -179: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) -179: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) -179: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) -179: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) -179: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) -179: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) -179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) -179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) -179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) -179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) -179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) -179: ok 4 # gradients -179: ok 5 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- +179: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) +179: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) +179: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) +179: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) +179: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) +179: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) +179: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) +179: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) +179: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) +179: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) +179: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) +179: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) +179: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) +179: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) +179: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) +179: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) +179: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) +179: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) +179: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) +179: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) +179: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) +179: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) +179: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) +179: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) +179: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) +179: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) +179: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) +179: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) +179: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) +179: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) +179: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) +179: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) +179: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) +179: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) +179: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) +179: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) +179: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) +179: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) +179: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) +179: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) +179: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) +179: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 180: torsion ( 0.960, 0.517, -5.145) ( 0.960, 0.517, -5.145) ( 0.00, 0.00, 0.00) 180: oop ( -1.271, -0.767, 3.004) ( -1.123, -0.679, 2.624) (11.64, 6.80, 12.66) 180: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) @@ -43075,7 +43773,7 @@ 180: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) 180: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) 180: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) -180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) 180: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) @@ -43112,6 +43810,51 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- +179: 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) +179: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) +179: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) +179: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) +179: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) +179: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) +179: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) +179: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) +179: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) +179: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) +179: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) +179: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) +179: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) +179: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) +179: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) +179: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) +179: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) +179: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) +179: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) +179: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) +179: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) +179: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) +179: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) +179: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) +179: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) +179: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) +179: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) +179: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) +179: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) +179: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) +179: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) +179: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) +179: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) +179: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) +179: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) +179: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) +179: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) +179: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) +179: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) +179: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) +179: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) +179: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) +179: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) +179: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 180: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) 180: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) 180: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) @@ -43156,50 +43899,6 @@ 180: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) 180: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) 180: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) -179: 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) -179: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) -179: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) -179: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) -179: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) -179: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) -179: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) -179: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) -179: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) -179: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) -179: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) -179: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) -179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) -179: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) -179: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) -179: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) -179: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) -179: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) -179: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) -179: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) -179: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) -179: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) -179: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) -179: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) -179: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) -179: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) -179: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) -179: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) -179: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) -179: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) -179: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) -179: 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) -179: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) -179: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) -179: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) 180: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) @@ -43245,43 +43944,51 @@ 180: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) 180: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 180: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) -179: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) -179: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) -179: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) -179: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) -179: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) -179: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) -179: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) -179: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) -179: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) +179: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) +179: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) +179: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) +179: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) +179: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) +179: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) +179: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) +179: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) +179: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) +179: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) +179: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) +179: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) +179: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) +179: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) +179: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) +179: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) -179: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) -179: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) -179: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) +179: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) +179: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) +179: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) +179: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) +179: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) +179: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) +179: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) +179: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) +179: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) +179: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) -179: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) -179: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) -179: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) +179: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) +179: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) +179: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) +179: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) +179: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 6 # gradients -179: ok 7 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- +179: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) +179: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 180: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) 180: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) 180: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) @@ -43296,7 +44003,7 @@ 180: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) 180: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) 180: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) @@ -43312,7 +44019,7 @@ 180: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) -180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) 180: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) 180: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) @@ -43327,6 +44034,51 @@ 180: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) 180: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) +179: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) +179: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) +179: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) +179: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) +179: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) +179: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) +179: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) +179: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) +179: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) +179: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) +179: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) +179: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) +179: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) +179: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) +179: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) +179: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) +179: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) +179: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) +179: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) +179: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) +179: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 180: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) @@ -43344,7 +44096,7 @@ 180: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) 180: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) 180: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) @@ -43368,9 +44120,91 @@ 180: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) 180: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) +179: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) +179: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) +179: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) +179: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) +179: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) +179: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) +179: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) +179: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) +179: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) +179: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) +179: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) +179: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) +179: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) +179: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) +179: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) +179: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) +179: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) +179: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) +179: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) +179: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) +179: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) +179: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) +179: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) +179: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) +179: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) +179: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) +179: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) +179: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) +179: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) +179: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) +179: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) +179: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) +179: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) +179: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) +179: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) +179: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) +179: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) +179: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) +179: ok 14 # gradients +179: ok 15 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 180: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) 180: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) 180: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) @@ -43384,7 +44218,7 @@ 180: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) 180: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) @@ -43400,7 +44234,7 @@ 180: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) 180: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) 180: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) @@ -43408,7 +44242,7 @@ 180: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) 180: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) 180: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) @@ -43416,7 +44250,7 @@ 180: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) 180: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) 180: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) @@ -43424,7 +44258,7 @@ 180: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) 180: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) 180: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) @@ -43432,7 +44266,7 @@ 180: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) 180: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) 180: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) @@ -43450,6 +44284,50 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- +179: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) +179: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) +179: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) +179: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) +179: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) +179: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) +179: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) +179: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) +179: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) +179: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) +179: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) +179: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) +179: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) +179: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) +179: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) +179: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) +179: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) +179: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) +179: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) +179: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) +179: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) +179: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) +179: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) +179: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) +179: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) +179: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) +179: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) +179: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) +179: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) +179: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) +179: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) +179: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) +179: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) +179: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) +179: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) +179: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) +179: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) +179: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) +179: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) +179: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) +179: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) +179: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) +179: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) +179: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) 180: 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02) 180: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) 180: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) @@ -43494,6 +44372,53 @@ 180: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) 180: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) 180: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) +17: /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr +179: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) +179: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) +179: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) +179: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) +179: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) +179: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) +179: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) +179: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) +179: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) +179: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) +179: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) +179: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) +179: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) +179: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) +179: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) +179: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) +179: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) +179: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) +179: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) +179: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) +179: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) +179: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) +179: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) +179: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) +179: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) +179: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) +179: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) +179: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) +179: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) +179: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) +179: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) +179: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) +179: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) +179: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) +179: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) +179: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) +179: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) +179: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) +179: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) +179: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) +179: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) +179: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) +179: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) +179: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) +179: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) +18: 134 180: torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00) 180: oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01) 180: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) @@ -43531,7 +44456,7 @@ 180: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) 180: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) 180: ok 16 # gradients -178/229 Test #180: test_ffmmff94_2 .................. Passed 12.48 sec +175/229 Test #180: test_ffmmff94_2 .................. Passed 207.61 sec test 181 Start 181: test_ffmmff94_3 @@ -43542,52 +44467,6 @@ 181: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 181: Test timeout computed to be: 1500 181: # Testing MMFF94 Force Field... -83: terminate called after throwing an instance of 'std::bad_alloc' -83: what(): std::bad_alloc -179: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) -179: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) -179: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) -179: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) -179: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) -179: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) -179: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) -179: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) -179: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) -179: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) -179: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) -179: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) -179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) -179: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) -179: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) -179: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) -179: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) -179: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) -179: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) -179: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) -179: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) -179: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) -179: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) -179: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) -179: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) -179: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) -179: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) -179: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 181: ok 1 # energy 181: ---------------------------------------------------------------------------------------- 181: @@ -43596,57 +44475,51 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -179/229 Test #83: test_regressions_221 .............Subprocess aborted***Exception: 278.43 sec -terminate called after throwing an instance of 'std::bad_alloc' - what(): std::bad_alloc - -test 182 - Start 182: test_ffmmff94_4 - -182: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "4" -182: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -182: Environment variables: -182: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -182: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -182: Test timeout computed to be: 1500 -182: # Testing MMFF94 Force Field... -179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) -179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) -179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) -179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) -179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) -179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) -179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) -179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) -179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) -179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) -179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) -179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) -179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) -179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) -179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) -179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) -179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) -179: ok 8 # gradients -179: ok 9 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -182: ok 1 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : cudpas.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- +179: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) +179: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) +179: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) +179: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) +179: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) +179: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) +179: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) +179: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) +179: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) +179: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) +179: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) +179: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) +179: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) +179: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) +179: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) +179: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) +179: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) +179: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) +179: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) +179: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) +179: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) +179: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) +179: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) +179: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) +179: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) +179: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) +179: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) +179: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) +179: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) +179: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) +179: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) +179: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) +179: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) +179: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) +179: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) +179: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) +179: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) +179: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) +179: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) +179: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) +179: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) +179: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) +179: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) +179: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) @@ -43691,388 +44564,73 @@ 181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) -182: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) -182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) -182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) -182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) -182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) -182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) -182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) -182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) -182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) -182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) -182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) -182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) -182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) -182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) -182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) -182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) -182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) -182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) -182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) -182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) -182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) -182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) -182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) -182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) -182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) -182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) -182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) -182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) -182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) -182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) -182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) -182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) -182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) -182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) -182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) -182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) -182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) -182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) -182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) -182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) -182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) -182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) -182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) -182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) -182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) -182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) -182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) -182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) -182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) -182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) -182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) -182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) -182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) -182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) -182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) -182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) -182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) -182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) -182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) -182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) -182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) -182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) -182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) -182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) -182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) -182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) -182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) -182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) -182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) -182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) -182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) -182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) -182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) -182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) -182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) -182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) -182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) -182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) -182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) -182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) -182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) -182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) -182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) -182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) -182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) -182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) -182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) -182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) -182: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) -182: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) -182: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) -182: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) -182: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) -182: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) -182: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) -182: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) -182: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) -182: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) -182: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) -182: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) -182: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) -182: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) -182: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) -182: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) -182: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) -182: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) -182: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) -182: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) -182: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) -182: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) -182: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) -182: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) -182: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) -182: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) -182: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) -182: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) -182: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) -182: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) -182: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) -182: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) -182: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) -182: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) -182: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) -182: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) -182: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) -182: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) -182: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) -182: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) -182: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) -182: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) -182: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) -182: ok 2 # gradients -182: ok 3 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : fadvub.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -182: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) -182: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) -182: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) -182: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) -182: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) -182: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) -182: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) -182: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) -182: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) -182: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) -182: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) -182: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) -182: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) -182: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) -182: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) -182: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) -182: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) -182: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) -182: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) -182: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) -182: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) -182: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) -182: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) -182: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) -182: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) -182: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) -182: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) -182: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) -182: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) -182: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) -182: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) -182: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) -182: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) -182: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) -182: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) -182: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) -182: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) -182: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) -182: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) -182: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) -182: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) -182: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) -182: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) -182: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) -182: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) -182: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) -182: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) -182: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) -182: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) -182: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) -182: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) -182: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) -182: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) -182: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) -182: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) -182: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) -182: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) -182: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) -182: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) -182: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) -182: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) -182: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) -182: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) -182: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) -182: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) -182: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) -182: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) -182: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) -182: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) -182: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) -182: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) -182: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) -182: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) -182: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) -182: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) -182: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) -182: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) -182: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) -182: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) -182: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) -182: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) -182: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) -182: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) -182: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) -182: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) -182: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) -182: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) -182: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) -182: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) -182: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) -182: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) -182: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) -182: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) -182: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) -182: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) -182: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) -182: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) -179: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) -179: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) -179: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) -179: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) -179: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) -179: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) -179: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) -179: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +179: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) +179: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) +179: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) +179: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) +179: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) +179: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) +179: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) +179: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) +179: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) +179: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) +179: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) +179: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) +179: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) +179: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) +179: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) +179: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) +179: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) -179: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) -179: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) -179: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) -179: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) +179: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) +179: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) +179: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) +179: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) -179: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) -179: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) -179: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) -179: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) +179: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) +179: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) +179: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) +179: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +179: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) +179: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) +179: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) -179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -179: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) -179: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +179: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) +179: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) +179: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) +179: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) -179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -179: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) -179: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) -182: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) -182: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) -182: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) -182: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) -182: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) -182: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) -182: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) -182: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) -182: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) -182: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) -182: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) -182: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) -182: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) -182: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) -182: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) -182: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) -182: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) -182: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) -182: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) -182: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) -182: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) -182: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) -182: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) -182: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) -182: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) -182: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) -182: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) -182: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) -182: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) -182: ok 4 # gradients -182: ok 5 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : fiybiy.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- +179: ok 16 # gradients +179: ok 17 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) @@ -44118,119 +44676,50 @@ 181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) -179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +179: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +179: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +179: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +179: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +179: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) -179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -179: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) -179: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +179: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) +179: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) +179: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) -179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) -179: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +179: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) +179: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) +179: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) -179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -179: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) -179: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) -179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -179: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) -179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -179: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) -179: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) -182: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) -182: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) -182: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) -182: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) -182: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) -182: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) -182: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) -182: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) -182: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) -182: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) -182: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) -182: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) -182: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) -182: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) -182: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) -182: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) -182: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) -182: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) -182: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) -182: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) -182: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) -182: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) -182: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) -182: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) -182: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) -182: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) -182: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) -182: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) -182: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) -182: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) -182: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) -182: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) -182: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) -182: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) -182: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) -182: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) -182: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) -182: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) -182: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) -182: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) -182: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) -182: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) -179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -179: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) -179: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +179: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +179: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +179: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +179: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +179: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) -179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -179: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) -179: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) -179: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +179: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) +179: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +179: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +179: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +179: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 10 # gradients -179: ok 11 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- +179: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) +179: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +179: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +179: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) @@ -44276,95 +44765,51 @@ 181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -182: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) -182: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) -182: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) -182: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) -182: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) -182: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) -182: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) -182: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) -182: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) -182: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) -182: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) -182: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) -182: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) -182: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) -182: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) -182: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) -182: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) -182: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) -182: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) -182: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) -182: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) -182: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) -182: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) -182: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) -182: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) -182: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) -182: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) -182: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) -182: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) -182: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) -182: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) -182: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) -182: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) -182: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) -182: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) -182: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) -182: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) -182: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) -182: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) -182: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) -182: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) -182: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) -182: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) -182: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) -182: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) -179: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) -179: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) -179: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) -179: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) -179: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) -179: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) -179: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) -179: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +179: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +179: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +179: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +179: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +179: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) -179: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) -179: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) -179: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +179: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +179: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +179: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +179: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +179: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +179: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) -179: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) -179: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) -179: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +179: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) +179: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +179: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +179: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +179: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +179: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +179: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) -179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -179: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) -179: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +179: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) +179: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +179: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +179: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +179: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) -179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -179: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) -179: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) +179: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) +179: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +179: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +179: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +179: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) 181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) @@ -44409,6 +44854,51 @@ 181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) +179: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +179: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +179: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +179: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +179: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +179: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +179: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +179: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +179: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +179: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) +179: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +179: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +179: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +179: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +179: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +179: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +179: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +179: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) +179: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +179: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +179: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) +179: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) +179: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +179: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +179: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +179: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) @@ -44430,7 +44920,7 @@ 181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) 181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) 181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) @@ -44438,7 +44928,7 @@ 181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) @@ -44454,7 +44944,51 @@ 181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) +179: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +179: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +179: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +179: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +179: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +179: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) +179: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +179: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +179: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +179: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) +179: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +179: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +179: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) +179: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +179: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +179: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +179: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +179: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +179: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) +179: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +179: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +179: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +179: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) 181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) @@ -44494,104 +45028,60 @@ 181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) 181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -182: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) -182: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) -182: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) -182: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) -182: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) -182: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) -182: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) -182: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) -182: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) -182: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) -182: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) -182: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) -182: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) -182: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) -182: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) -182: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) -182: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) -182: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) -182: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) -182: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) -182: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) -182: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) -182: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) -182: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) -182: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) -182: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) -182: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) -182: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) -182: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) -182: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) -182: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) -182: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) -182: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) -182: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) -182: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) -182: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) -182: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) -182: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) -182: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) -182: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) -182: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) -182: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) -182: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) -182: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) -182: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) -182: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) -182: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) -182: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) -182: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) -182: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) -182: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) -182: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) -182: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) -182: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) -182: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) -182: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) -182: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) -182: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) -182: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) -182: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) -182: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) -182: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) -182: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) -182: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) -182: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) -182: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) -182: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) -182: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) -182: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) +179: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +179: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +179: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) +179: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +179: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +179: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) +179: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +179: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +179: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +179: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) +179: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +179: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +179: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +179: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +179: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +179: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +179: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +179: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +179: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +179: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) +179: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +179: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +179: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) +179: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) 181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) 181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) @@ -44641,6 +45131,51 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) +179: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +179: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +179: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) +179: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +179: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +179: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +179: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +179: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +179: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +179: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) +179: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +179: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) +179: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +179: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +179: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) +179: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +179: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +179: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +179: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) +179: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +179: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +179: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) 181: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) 181: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) 181: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) @@ -44655,8 +45190,8 @@ 181: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) 181: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) 181: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) 181: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) @@ -44692,9 +45227,9 @@ 181: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) 181: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) 181: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) 181: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) 181: ok 4 # gradients @@ -44706,45 +45241,50 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -182: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) -182: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) -182: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) -182: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) -182: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) -182: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) -182: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) -182: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) -182: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) -182: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) -182: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) -182: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) -182: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 6 # gradients -182: ok 7 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : fizgok.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- +179: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +179: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +179: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +179: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +179: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +179: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +179: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +179: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +179: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +179: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +179: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) +179: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +179: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +179: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +179: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +179: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +179: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +179: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +179: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +179: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +179: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +179: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +179: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24) 181: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) 181: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) @@ -44789,6 +45329,51 @@ 181: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) 181: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) 181: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) +179: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) +179: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +179: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +179: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) +179: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +179: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) +179: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) +179: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) +179: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +179: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) +179: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) +179: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) +179: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) +179: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) +179: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) +179: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +179: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) +179: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) +179: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) +179: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +179: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) +179: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +179: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +179: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +179: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) +179: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +179: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +179: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 181: torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) 181: oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) 181: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) @@ -44826,6 +45411,51 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- +179: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) +179: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +179: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +179: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +179: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) +179: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +179: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) +179: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) +179: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +179: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +179: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +179: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +179: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +179: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) +179: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) +179: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +179: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +179: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +179: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) +179: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +179: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) +179: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) +179: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) +179: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +179: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) +179: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) 181: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) 181: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) 181: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) @@ -44855,7 +45485,7 @@ 181: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) 181: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) 181: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) @@ -44863,13 +45493,58 @@ 181: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) 181: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) 181: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) 181: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) 181: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) 181: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) +179: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +179: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +179: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +179: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) +179: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +179: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) +179: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) +179: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) +179: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) +179: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) +179: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) +179: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) +179: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) +179: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) +179: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) +179: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) +179: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) +179: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) +179: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +179: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) +179: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) +179: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) +179: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) +179: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +179: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) +179: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) +179: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) +179: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +179: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 181: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) 181: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) 181: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) @@ -44899,71 +45574,44 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) -179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -179: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) -179: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) -179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) -179: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) -179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -179: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) -179: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) -179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -179: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) -179: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +179: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) +179: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +179: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) +179: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) +179: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) +179: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +179: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) -179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -179: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) -179: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +179: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) +179: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) +179: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) +179: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) +179: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) +179: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) -179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -179: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) -179: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +179: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) +179: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) +179: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) +179: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) +179: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) +179: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) -179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -179: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) -179: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) -179: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +179: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) +179: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) +179: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) +179: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) +179: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 12 # gradients -179: ok 13 # energy +179: ok 18 # gradients +179: ok 19 # energy 179: ---------------------------------------------------------------------------------------- 179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr 179: 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) @@ -45004,7 +45652,7 @@ 181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) 181: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) 181: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -45012,541 +45660,51 @@ 181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) 181: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) -179: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) -179: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) -179: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) -179: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) -179: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) -179: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) -179: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) -179: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) -179: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) -179: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) -179: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) -179: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) -179: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) -179: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) -179: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) -179: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) -179: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) -179: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) -179: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) -179: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) -179: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) -179: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) -179: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) -179: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) -179: 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96) -179: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) -179: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) -179: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) -179: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) -179: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) -179: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) -179: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) -179: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) -179: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) -179: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) -179: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) -179: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) -179: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) -179: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) -179: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) -179: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) -179: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) -179: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) -179: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) -182: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) -182: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) -182: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) -182: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) -182: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) -182: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) -182: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) -182: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) -182: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) -182: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) -182: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) -182: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) -182: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) -182: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) -182: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) -182: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) -182: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) -182: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) -182: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) -182: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) -182: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) -182: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) -182: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) -182: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) -182: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) -182: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) -182: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) -182: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) -182: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) -182: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) -182: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) -182: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) -182: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) -182: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) -182: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) -182: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) -182: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) -182: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) -182: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) -182: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) -182: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) -182: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) -182: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) -182: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) -182: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) -182: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) -182: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) -182: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) -182: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) -182: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) -182: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) -182: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) -182: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) -182: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) -182: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) -182: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) -182: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) -182: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) -182: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) -182: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) -182: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) -182: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) -182: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) -182: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) -182: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) -182: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) -182: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) -182: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) -182: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) -182: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) -182: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) -182: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) -182: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) -182: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) -182: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) -182: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) -182: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) -182: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) -182: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) -182: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) -182: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) -182: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) -182: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) -182: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) -182: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) -182: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) -182: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) -182: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) -182: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) -182: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) -182: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) -182: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) -182: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) -182: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) -182: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) -182: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) -182: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) -182: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) -182: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) -182: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) -182: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) -182: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) -182: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) -182: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) -182: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) -182: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) -182: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) -182: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) -182: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) -182: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) -182: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) -182: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) -182: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) -182: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) -182: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) -182: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) -182: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) -182: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) -182: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) -182: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) -182: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) -179: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) -179: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) -179: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) -179: 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42) -179: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) -179: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) -179: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) -179: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) -179: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) -179: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) -179: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) -179: 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87) -179: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) -179: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) -179: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) -179: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) -179: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) -179: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) -179: 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13) -179: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) -179: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) -179: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) -179: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) -179: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) -179: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) -179: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) -179: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) -179: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) -179: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) -179: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) -179: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) -179: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) -179: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) -179: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) -179: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) -179: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) -179: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) -179: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) -179: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) -179: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) -179: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) -179: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) -179: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) -182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) -182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) -182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) -182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) -182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) -182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) -182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) -182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) -182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) -182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) -182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) -182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) -182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) -182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) -182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 8 # gradients -182: ok 9 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : semdix.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -182: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) -182: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) -182: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) -182: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) -182: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) -182: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) -182: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) -182: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) -182: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) -182: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) -182: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) -182: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) -182: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) -182: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) -182: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) -182: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) -182: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) -182: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) -182: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) -182: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) -182: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) -182: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) -182: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) -182: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) -182: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) -182: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) -182: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) -182: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) -182: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) -182: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) -182: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) -182: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) -182: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) -182: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) -182: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) -182: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) -182: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) -182: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) -182: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) -182: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) -182: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) -182: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) -182: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) -182: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) -182: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) -182: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) -182: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) -182: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) -182: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) -182: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) -182: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) -182: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) -182: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) -182: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) -182: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) -182: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) -182: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) -182: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) -182: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) -182: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) -182: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) -182: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) -182: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) -182: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) -182: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) -182: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) -182: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) -182: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) -182: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) -182: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) -182: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) -182: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) -182: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) -182: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) -182: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) -182: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) -182: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) -182: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) -182: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) -182: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) -182: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) -182: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) -179: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) -179: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) -179: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) -179: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) -179: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) -179: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) -179: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) -179: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) -179: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) -179: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) -179: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) -179: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) -179: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) -179: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) -179: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) -179: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) -179: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) -179: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) -179: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) -179: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) -179: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) -179: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) -179: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) -179: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) -179: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) -179: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) -179: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) -179: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) -179: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) -179: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) -179: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) -179: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) -179: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) -179: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) -179: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) -179: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) -179: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) -179: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) -179: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) -179: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) -179: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) -179: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) -179: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) -179: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) -182: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) -182: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) -182: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) -182: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) -182: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) -182: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) -182: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) -182: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) -182: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) -182: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) -182: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) -182: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) -182: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) -182: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) -182: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) -182: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) -182: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) -182: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) -182: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) -182: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) -182: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) -182: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) -182: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) -182: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) -182: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) -182: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) -182: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) -182: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) -182: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) -182: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) -182: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) -182: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) -182: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) -182: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) -182: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) -182: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) -182: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) -182: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) -182: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) -182: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) -182: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) -182: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) -182: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) +179: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) +179: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) +179: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) +179: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) +179: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) +179: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) +179: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) +179: 2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40) +179: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) +179: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) +179: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) +179: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) +179: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) +179: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) +179: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) +179: 3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43) +179: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) +179: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) +179: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) +179: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) +179: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) +179: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) +179: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) +179: 4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92) +179: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) +179: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) +179: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) +179: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) +179: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) +179: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) +179: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) +179: 5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56) +179: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) +179: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) +179: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) +179: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) +179: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) +179: 6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18) +179: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) +179: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) +179: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -45591,16 +45749,6 @@ 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 10 # gradients -182: ok 11 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : surdox02.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- 181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 181: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) 181: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) @@ -45625,13 +45773,58 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- +179: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) +179: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) +179: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) +179: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) +179: 7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80) +179: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) +179: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) +179: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) +179: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) +179: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) +179: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) +179: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) +179: 8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43) +179: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) +179: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) +179: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) +179: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) +179: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) +179: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) +179: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) +179: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) +179: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) +179: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) +179: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) +179: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) +179: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) +179: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) +179: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) +179: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) +179: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) +179: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) +179: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) +179: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) +179: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) +179: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) +179: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) +179: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) +179: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) +179: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) +179: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) +179: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) +179: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) +179: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) 181: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) 181: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) 181: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) 181: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) 181: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) 181: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) @@ -45669,6 +45862,51 @@ 181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) 181: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) 181: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) +179: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) +179: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) +179: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) +179: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) +179: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) +179: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) +179: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) +179: 13 (-13.757, -4.403, 1.127) (-13.752, -4.397, 1.147) ( 0.04, 0.15, 1.78) +179: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) +179: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) +179: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) +179: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) +179: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) +179: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) +179: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) +179: 14 ( 9.355, -11.349, 3.836) ( 9.361, -11.344, 3.856) ( 0.06, 0.05, 0.53) +179: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) +179: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) +179: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) +179: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) +179: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) +179: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) +179: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) +179: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) +179: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) +179: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) +179: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) +179: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) +179: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) +179: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) +179: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) +179: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) +179: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) +179: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) +179: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) +179: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) @@ -45683,7 +45921,7 @@ 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) 181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) +181: angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) 181: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -45714,50 +45952,50 @@ 181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) -179: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) -179: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) -179: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) -179: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) -179: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) -179: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) -179: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) -179: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) -179: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) -179: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) -179: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) -179: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) -179: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) -179: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) -179: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) -179: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) -179: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) -179: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) -179: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) -179: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) -179: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) -179: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) -179: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) -179: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) -179: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) -179: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) -179: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) -179: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) -179: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) -179: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) -179: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) -179: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) -179: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) -179: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) -179: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) -179: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) -179: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) -179: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) -179: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) +179: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) +179: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) +179: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) +179: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) +179: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) +179: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) +179: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) +179: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) +179: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) +179: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) -179: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) +179: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) +179: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) +179: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) +179: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) +179: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) +179: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) +179: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) +179: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) +179: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) +179: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) +179: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) +179: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) +179: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) 181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) 181: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) 181: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) @@ -45782,6 +46020,29 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- +179: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) +179: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) +179: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) +179: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) +179: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) +179: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) +179: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 20 # gradients +179: ok 21 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 181: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) 181: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) 181: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) @@ -45826,6 +46087,50 @@ 181: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) 181: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) 181: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) +179: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) +179: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) +179: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) +179: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) +179: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) +179: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) +179: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) +179: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) +179: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) +179: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) +179: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) +179: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) +179: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) +179: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) +179: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) +179: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) +179: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) +179: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) +179: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) +179: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) +179: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) +179: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) +179: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) +179: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) +179: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) +179: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) +179: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) +179: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) +179: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) +179: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) +179: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) +179: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) +179: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) +179: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) 181: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) 181: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) 181: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) @@ -45871,185 +46176,51 @@ 181: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) 181: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 181: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) -179: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) -179: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) -179: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) +179: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) +179: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) +179: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) +179: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) +179: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) +179: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) +179: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) +179: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) +179: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) +179: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) +179: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) +179: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) +179: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) +179: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) +179: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) +179: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) +179: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) -179: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) -179: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) -179: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) -179: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) -179: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) -179: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) -179: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) -179: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) -179: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) -179: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) -179: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) -179: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) +179: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) -179: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) -179: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) -179: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) -179: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) +179: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) +179: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) +179: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) +179: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) +179: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) -179: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) -179: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) -179: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) -179: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) -179: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) -179: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) -179: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) -179: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) -179: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) -179: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) +179: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) +179: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) +179: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) +179: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) +179: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) -182: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) -182: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) -182: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) -182: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) -182: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) -182: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) -182: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) -182: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) -182: 2 ( 4.052, 0.153, -9.314) ( 3.390, 0.134, -7.713) (16.34, 0.28, 17.19) -182: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) -182: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) -182: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) -182: torsion ( 1.175, 0.034, -1.921) ( 1.175, 0.034, -1.921) ( 0.01, 0.00, 0.02) -182: oop ( 3.967, 0.165, -9.805) ( 3.300, 0.138, -8.205) (16.80, 0.44, 16.32) -182: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 3 ( -8.105, -1.860, 15.243) ( -7.466, -1.785, 13.960) ( 7.89, 4.01, 8.42) -182: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) -182: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) -182: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) -182: torsion ( -4.535, 0.373, 10.304) ( -4.535, 0.373, 10.304) ( 0.00, 0.00, 0.00) -182: oop ( -4.284, -0.802, 8.672) ( -3.652, -0.736, 7.386) (14.76, 5.30, 14.82) -182: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) -182: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) -182: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) -182: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) -182: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) -182: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) -182: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) -182: 5 ( 3.820, 0.567, -5.159) ( 3.587, 0.555, -4.838) ( 6.10, 0.68, 6.22) -182: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) -182: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) -182: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) -182: torsion ( 2.813, -0.764, -3.745) ( 2.813, -0.764, -3.745) ( 0.00, 0.00, 0.00) -182: oop ( 1.624, 0.265, -2.204) ( 1.388, 0.253, -1.885) (14.55, 0.34, 14.48) -182: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) -182: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) -182: 6 ( 2.250, 1.416, -5.425) ( 2.135, 1.350, -5.124) ( 5.11, 4.70, 5.54) -182: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) -182: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) -182: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) -179: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) -179: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) -179: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) -179: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) -179: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) -179: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) -179: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) -179: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) -179: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) -179: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) -179: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) -179: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) -179: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) -179: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) -179: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) -179: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) -179: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) -179: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) -179: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) -179: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) -179: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) -179: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) -179: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) -179: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) -179: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) -179: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) -179: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) -179: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) -179: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) -179: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) -179: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) -179: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) -179: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) -179: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) -179: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) -179: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) -179: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) -179: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) +179: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) +179: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) +179: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) +179: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) +179: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) -179: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) -179: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) -179: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) -179: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) -179: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) -182: torsion ( 0.969, 0.522, -5.191) ( 0.969, 0.522, -5.191) ( 0.00, 0.00, 0.00) -182: oop ( 1.003, 0.606, -2.371) ( 0.886, 0.536, -2.071) (11.64, 4.24, 12.66) -182: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) -182: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) -182: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) -182: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) -182: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) -182: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) -182: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) -182: 8 ( -8.181, 1.288, 15.260) ( -7.542, 1.275, 13.976) ( 7.82, 1.04, 8.42) -182: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) -182: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) -182: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) -182: torsion ( -4.529, -0.723, 10.288) ( -4.529, -0.723, 10.288) ( 0.00, 0.00, 0.00) -182: oop ( -4.291, 0.502, 8.691) ( -3.658, 0.480, 7.404) (14.75, 1.09, 14.81) -182: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) -182: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) -182: 9 ( 3.858, -0.382, -5.148) ( 3.625, -0.380, -4.827) ( 6.04, 0.06, 6.24) -182: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) -182: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) -182: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) -182: torsion ( 2.804, 0.904, -3.721) ( 2.804, 0.904, -3.721) ( 0.00, 0.00, 0.00) -182: oop ( 1.627, -0.183, -2.211) ( 1.390, -0.183, -1.891) (14.53, 0.02, 14.45) -182: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) -182: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) -182: 10 ( 2.285, -1.211, -5.461) ( 2.169, -1.148, -5.158) ( 5.07, 5.24, 5.54) -182: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) -182: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) -182: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) -182: torsion ( 0.973, -0.360, -5.204) ( 0.973, -0.360, -5.204) ( 0.00, 0.00, 0.00) -182: oop ( 1.009, -0.526, -2.388) ( 0.892, -0.466, -2.086) (11.64, 3.15, 12.65) -182: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) -182: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) -182: ok 12 # gradients -182: ok 13 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : valwou.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- +179: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) 181: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) 181: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) 181: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) @@ -46095,94 +46266,51 @@ 181: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) 181: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) 181: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) -179: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) -179: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) -179: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) -179: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) -179: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) -179: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) -179: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) -179: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) -179: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) -179: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) -179: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) -179: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) -179: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) -179: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) -179: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) -179: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) -179: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) -179: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) -179: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) -179: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) -179: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) -179: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) -179: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) -179: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) -179: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) -179: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) -179: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) -179: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) -179: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) -179: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) -179: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) -179: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) -179: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) -179: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) -179: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) -179: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) -179: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) -179: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) -179: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) -179: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) -179: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) -179: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) -182: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) -182: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) -182: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) -182: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) -182: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) -182: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) -182: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) -182: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) -182: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) -182: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) -182: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) -182: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) -182: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) -182: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) -182: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) -182: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) -182: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) -182: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) -182: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) -182: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) -182: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) -182: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) -182: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) -182: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) -182: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) -182: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) -182: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) -182: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) -182: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) -182: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) -182: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) -182: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) -182: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) -182: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) +179: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) +179: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) +179: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) +179: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) +179: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) +179: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) +179: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) +179: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) +179: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) +179: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) +179: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) +179: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) +179: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) +179: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) +179: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) +179: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) +179: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) +179: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) +179: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) +179: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) +179: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) +179: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) +179: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) +179: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) 181: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 181: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) @@ -46224,319 +46352,59 @@ 181: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) 181: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) -182: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) -182: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) -182: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) -182: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) -182: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) -182: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) -182: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) -182: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) -182: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) -182: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) -182: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) -182: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) -182: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) -182: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) -182: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) -182: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) -182: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) -182: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) -182: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) -182: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) -182: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) -182: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) -182: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) -182: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) -182: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) -182: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) -182: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) -182: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) -182: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) -182: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) -182: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) -182: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) -182: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) -182: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) -182: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) -182: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) -182: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) -182: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) -182: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) -182: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) -182: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) -182: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) -182: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) -182: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) -182: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) -182: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) -182: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) -182: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) -182: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) -182: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) -182: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) -182: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) -182: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) -182: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) -182: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) -182: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) -182: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) -182: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) -182: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) -182: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) -182: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) -182: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) -182: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) -182: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) -182: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) -182: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) -182: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) -182: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) -182: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) -182: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) -182: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) -182: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) -182: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) -182: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) -182: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) -182: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) -182: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) -182: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) -182: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) -182: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) -182: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) -182: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) -182: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) -182: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) -182: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) -182: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) -182: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) -182: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) -182: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) -182: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) -182: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) -182: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) -182: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) -182: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) -182: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) -182: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) -182: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) -182: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) -182: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) -182: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) -182: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) -182: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) -182: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) -182: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) -182: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) -182: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) -182: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) -182: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) -182: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) -182: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) -182: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) -182: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) -182: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) -182: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) -182: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 14 # gradients -182: ok 15 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : vuwxug.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -182: 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03) -182: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) -182: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) -182: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) -182: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) -182: oop ( 1.651, 0.927, -0.264) ( 1.394, 0.784, -0.232) (15.54, 13.24, 0.84) -182: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) -182: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) -182: 2 ( 4.195, 1.244, -0.194) ( 3.655, 1.086, -0.159) (12.86, 12.64, 0.68) -182: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) -182: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) -182: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) -182: torsion ( 5.123, 1.707, -0.094) ( 5.124, 1.707, -0.094) ( 0.01, 0.00, 0.00) -182: oop ( 3.384, 0.966, -0.184) ( 2.844, 0.804, -0.160) (15.97, 15.69, 0.44) -182: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) -182: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) -182: 3 (-13.485, -5.099, 2.472) (-12.579, -4.741, 2.343) ( 6.72, 7.01, 5.25) -182: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) -182: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) -182: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) -182: torsion (-13.583, -4.422, 0.322) (-13.582, -4.422, 0.322) ( 0.00, 0.00, 0.00) -182: oop ( -6.172, -2.314, 1.085) ( -5.268, -1.962, 0.948) (14.65, 15.20, 12.64) -182: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) -182: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) -182: 4 ( 0.015, 0.009, -0.021) ( 0.130, 0.041, -0.020) ( 0.18, 0.03, 0.00) -182: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) -182: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) -182: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) -182: torsion ( -1.551, -0.406, 0.107) ( -1.551, -0.406, 0.107) ( 0.01, 0.00, 0.00) -182: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) -182: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) -182: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) -182: 5 ( 5.402, 1.718, -1.674) ( 5.102, 1.621, -1.576) ( 5.55, 5.65, 5.91) -182: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) -182: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) -182: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) -182: torsion ( 4.479, 0.424, -0.834) ( 4.479, 0.424, -0.834) ( 0.00, 0.00, 0.00) -182: oop ( 2.303, 0.738, -0.718) ( 2.003, 0.639, -0.623) (13.05, 7.29, 6.82) -182: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) -182: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) -182: 6 ( -4.199, -1.254, 0.172) ( -3.655, -1.086, 0.159) (12.96, 13.38, 0.22) -182: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) -182: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) -182: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) -182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) -182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) -182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) -182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) -182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) -182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) -182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) -182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) -182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) -182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) -182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) -182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) -182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) -182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) -182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) -182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) -182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) -182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) -182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) -182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) -182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) -182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) -182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) -182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) -182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) -182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) -182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) -182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) -182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) -182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) -182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) -182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) -182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) -182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) -182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) -182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) -182: ok 16 # gradients -180/229 Test #182: test_ffmmff94_4 .................. Passed 20.12 sec -test 183 - Start 183: test_ffmmff94_5 - -183: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "5" -183: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -183: Environment variables: -183: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -183: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -183: Test timeout computed to be: 1500 +179: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) +179: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) +179: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) +179: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) +179: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) +179: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) +179: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) +179: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) +179: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) +179: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) +179: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) +179: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) +179: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) +179: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) +179: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) +179: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) +179: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) +179: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) +179: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) +179: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) +179: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) +179: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) 181: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) 181: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) 181: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) 181: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) 181: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) @@ -46552,7 +46420,7 @@ 181: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) 181: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) 181: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) @@ -46566,62 +46434,61 @@ 181: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) 181: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) 181: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) 181: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) 181: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) 181: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) 181: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) -179: 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) -179: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) -179: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) -179: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) -179: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) -179: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) -179: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) -179: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) -179: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) -179: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) -179: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) -179: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) -179: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) -179: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) -179: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) -179: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) -179: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) -179: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) -179: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) -179: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) -179: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) -179: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) -179: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) -179: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) -179: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) -179: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) -179: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) -179: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) -179: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) -179: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) -179: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) -179: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) -179: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) -179: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) -179: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) -179: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) -179: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) -179: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) -179: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) -179: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) -179: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) -179: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) -179: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) -179: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) -183: # Testing MMFF94 Force Field... +179: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) +179: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) +179: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) +179: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) +179: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) +179: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) +179: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) +179: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) +179: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) +179: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) +179: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) +179: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) +179: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) +179: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) +179: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) +179: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) +179: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) +179: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) +179: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) +179: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) +179: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) +179: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) +179: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) +179: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) +179: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) +179: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) +179: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) 181: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 181: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) 181: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) @@ -46660,66 +46527,58 @@ 181: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) 181: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) 181: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) 181: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 181: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) 181: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) 181: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) 181: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) -179: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) -179: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) -179: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) -179: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) -179: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) -179: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) -179: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) -179: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) -179: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) -179: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) -179: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) -179: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) -179: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) -179: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) -179: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) -179: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) +179: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) +179: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) +179: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) +179: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) +179: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) +179: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) -179: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) -179: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) -179: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) -179: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) +179: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) +179: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) +179: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) +179: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) +179: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) -179: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) -179: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) -179: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) -179: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) +179: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) +179: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) +179: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) +179: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) +179: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) +179: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) +179: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) +179: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) +179: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) -179: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) -179: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) -179: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) -179: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) -179: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) -183: ok 1 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- +179: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) +179: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) +179: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) +179: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) +179: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) +179: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) +179: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) +179: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) 181: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) @@ -46764,229 +46623,51 @@ 181: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) 181: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) 181: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) -179: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) -179: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) -179: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) -179: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) -179: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) -179: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) -179: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) -179: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) -179: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) -179: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) -179: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) -179: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) -179: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) -179: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) +17: /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr +179: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) +179: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) -179: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) -179: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) -179: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) -179: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) +179: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) +179: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) +179: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) +179: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) +179: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) +179: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) -179: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) -179: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) -179: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) -179: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) +179: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) +179: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) +179: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) +179: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) +179: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) -183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) -183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) -183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) -183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) -183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) -183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) -183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) -183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) -183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) -183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) -183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) -183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) -183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) -183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) -183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) -183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) -183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) -183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) -183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) -183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) -183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) -183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) -183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) -183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) -183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) -183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) -183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) -183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) -183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) -183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) -183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) -183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) -183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) -183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) -179: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) -179: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) -179: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) -179: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) -179: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) -179: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) -179: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) -179: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) +179: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) -179: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) -179: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) -179: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) -179: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) -179: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) -179: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) -179: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) +179: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) +179: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) +179: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) +179: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) +179: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) +179: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) -179: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) -179: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) -179: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) -179: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) -179: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) -179: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) +179: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) +179: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) +179: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) +179: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) +179: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) +179: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) +179: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) +179: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) +179: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) +179: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) +179: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) +179: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) 181: 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) 181: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 181: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) @@ -47032,607 +46713,52 @@ 181: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 181: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 181: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) -183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) -183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) -183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) -183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) -183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) -183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) -183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) -183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) -183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) -183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) -183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) -183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) -183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) -183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) -183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) -183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) -183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) -183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) -183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) -183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) -183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) -183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) -183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) -183: ok 2 # gradients -183: ok 3 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -183: 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) -183: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) -183: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) -183: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) -183: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) -183: electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) -183: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) -183: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) -183: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) -183: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) -183: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) -183: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) -183: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) -183: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) -183: electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) -183: 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) -183: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) -183: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) -183: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) -183: electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) -183: 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) -183: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) -183: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) -183: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) -183: electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) -183: 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) -183: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) -183: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) -183: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) -183: electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) -183: 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) -183: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) -183: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) -183: electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) -183: ok 4 # gradients -183: ok 5 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -183: 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) -183: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) -183: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) -183: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) -183: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) -183: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) -183: electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) -183: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) -183: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) -183: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) -183: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) -183: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) -183: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) -183: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) -183: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) -183: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) -183: electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) -183: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) -183: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) -183: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) -183: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) -183: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) -183: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) -183: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) -183: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) -183: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) -183: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) -183: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) -183: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) -183: electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) -183: 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20) -183: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) -183: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) -183: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) -183: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) -183: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) -183: electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) -183: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) -183: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) -183: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) -183: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) -183: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) -183: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) -183: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) -183: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) -183: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) -183: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) -183: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 6 # gradients -183: ok 7 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -179: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) -179: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) +18: 133 +179: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) +179: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) +179: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) +179: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) +179: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) +179: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) -179: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) -179: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) -179: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) -179: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) +179: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) +179: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) +179: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) +179: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) +179: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) -179: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) -179: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) -179: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) -179: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) +179: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) +179: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) +179: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) +179: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) +179: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) -179: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) -179: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) -179: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) -179: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) -179: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) -179: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) +179: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) +179: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) +179: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) +179: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) +179: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) -179: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) -179: ok 14 # gradients -179: ok 15 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) -183: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) -183: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) -183: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) -183: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) -183: electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) -183: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) -183: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) -183: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) -183: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) -183: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) -183: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) -183: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) -183: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) -183: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) -183: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) -183: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) -183: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) -183: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) -183: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) -183: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) -183: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) -183: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) -183: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) -183: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) -183: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) -183: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) -183: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) -183: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) -183: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) -183: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) -183: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) -183: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) -183: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) -183: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) -183: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) -183: electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) -183: 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) -183: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) -183: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) -183: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) -183: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) -183: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) -183: electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) -183: ok 8 # gradients -183: ok 9 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -183: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) -183: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) -183: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) -183: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) -183: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) -183: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) -183: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) -183: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) -183: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) -183: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) -183: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) -183: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) -183: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) -183: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) -183: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) -183: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) -183: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) -183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -183: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) -183: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) -183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -183: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) -183: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) -183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -183: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) -183: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) -183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) -183: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) -183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -183: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) -183: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) -183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -183: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) -183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -183: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) -183: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) -183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -183: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) -183: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) -183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -183: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) -183: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) -183: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 10 # gradients -183: ok 11 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -183: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) -183: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) -183: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) -183: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) -183: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) -183: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) -183: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) -183: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) -183: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) -183: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) -183: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) -183: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) -183: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) -183: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) -183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -183: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) -183: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) -183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -183: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) -183: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) +179: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) +179: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) +179: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) +179: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) +179: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) +179: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) +179: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) +179: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) +179: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) 181: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) 181: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) 181: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) @@ -47649,9 +46775,9 @@ 181: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 181: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 181: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) 181: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) 181: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) @@ -47665,7 +46791,7 @@ 181: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 181: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 181: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) @@ -47675,217 +46801,60 @@ 181: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 181: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) -183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) -183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -183: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) -183: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) -183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) -183: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) -183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -183: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) -183: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) -183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -183: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) -183: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) -183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -183: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) -183: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) -183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -183: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) -183: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) -183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -183: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) -183: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) -183: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 12 # gradients -183: ok 13 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -183: 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) -183: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) -183: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) -183: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) -183: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) -183: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) -183: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) -183: electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) -183: 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) -183: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) -183: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) -183: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) -183: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) -183: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) -183: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) -183: electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) -183: 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) -183: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) -183: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) -183: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) -183: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) -183: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) -183: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) -183: electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) -183: 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) -183: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) -183: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) -183: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) -183: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) -183: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) -183: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) -183: electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) -183: 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) -183: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) -183: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) -183: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) -183: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) -183: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) -183: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) -183: electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) -183: 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) -183: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) -183: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) -183: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) -183: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) -183: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) -183: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) -183: electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) -183: 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) -183: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) -183: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) -183: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) -183: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) -183: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) -183: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) -183: electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) -183: 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) -183: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) -183: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) -183: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) -183: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) -183: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) -183: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) -183: 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) -183: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) -183: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) -183: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) -183: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) -183: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) -183: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) -183: electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) -183: 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) -183: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) -183: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) -183: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) -183: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) -183: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) -183: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) -183: electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) -183: 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) -183: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) -183: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) -183: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) -183: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) -183: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) -183: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) -183: electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) -183: 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) -179: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) -179: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) -179: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) -179: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) -179: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) -179: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) -179: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) -179: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) -179: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) -179: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) -179: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) -179: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) -179: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) -179: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) -179: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) -179: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) -179: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) -179: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) -179: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) -179: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) -179: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) -179: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) -179: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) -179: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) -179: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) -179: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) -179: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) -179: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) -179: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) -179: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) -179: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) -179: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) -179: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) -179: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) -179: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) -179: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) -179: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) -179: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) -179: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) -179: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) -179: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) -179: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) -179: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) -179: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) +179: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) +179: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) +179: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) +179: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) +179: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) +179: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) +179: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) +179: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) +179: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) +179: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) +179: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) +179: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) +179: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) +179: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) +179: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) +179: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) +179: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) +179: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) +179: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) +179: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) +179: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) 181: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) 181: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) 181: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) 181: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) 181: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) @@ -47893,7 +46862,7 @@ 181: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) 181: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) 181: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) @@ -47901,13 +46870,13 @@ 181: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) 181: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) 181: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) 181: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) @@ -47915,195 +46884,61 @@ 181: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) 181: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) 181: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) 181: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) 181: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) 181: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) 181: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) -183: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) -183: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) -183: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) -183: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) -183: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) -183: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) -183: electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) -183: 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) -183: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) -183: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) -183: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) -183: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) -183: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) -183: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) -183: electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) -183: 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) -183: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) -183: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) -183: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) -183: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) -183: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) -183: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) -183: electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) -183: 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) -183: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) -183: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) -183: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) -183: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) -183: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) -183: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) -183: electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) -183: 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) -183: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) -183: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) -183: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) -183: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) -183: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) -183: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) -183: electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) -183: 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) -183: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) -183: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) -183: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) -183: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) -183: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) -183: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) -183: electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) -183: 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) -183: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) -183: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) -183: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) -183: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) -183: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) -183: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) -183: electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00) -183: 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27) -183: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) -183: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) -183: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) -183: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) -183: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) -183: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) -183: electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00) -183: 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41) -183: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) -183: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) -183: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) -183: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) -183: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) -183: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) -183: electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00) -183: 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54) -183: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) -183: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) -183: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) -183: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) -183: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) -183: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) -183: electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00) -183: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) -183: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) -183: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) -183: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) -183: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) -183: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) -179: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) -179: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) -179: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) -179: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) -179: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) -179: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) -179: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) -179: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) -179: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) -179: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) -179: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) -179: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) -179: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) -179: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) -179: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) -179: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) -179: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) -179: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) -179: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) -179: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) -179: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) -179: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) -179: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) -179: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) -179: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) -179: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) -179: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) -179: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) -179: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) -179: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) -179: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) -179: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) -179: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) -179: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) -179: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) -179: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) -179: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) -179: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) -179: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) -179: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) -179: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) -179: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) -179: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) -179: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) -179: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) -183: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) -183: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) -183: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) -183: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) -183: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) -183: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) -183: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) -183: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) -183: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) -183: electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) -183: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) -183: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) -183: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) -183: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) -183: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) -183: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) -183: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) -183: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) -183: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) -183: electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) -183: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) -183: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) -183: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) -183: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) -183: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) -183: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) -183: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) -183: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) -183: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) +179: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) +179: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) +179: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) +179: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) +179: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) +179: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) +179: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) +179: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) +179: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) +179: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) +179: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) +179: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) +179: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) +179: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) +179: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) +179: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) +179: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) +179: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) +179: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) +179: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) +179: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) +179: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) 181: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) @@ -48112,7 +46947,7 @@ 181: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) 181: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) 181: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) @@ -48120,13 +46955,13 @@ 181: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) 181: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) 181: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) 181: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) 181: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) @@ -48134,70 +46969,25 @@ 181: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) 181: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) 181: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) 181: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) 181: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) 181: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) 181: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) 181: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) 181: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) -179: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) -179: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) -179: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) -179: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) -179: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) -179: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) -179: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) -179: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) -179: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) -179: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) -179: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) -179: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) -179: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) -179: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) -179: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) -179: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) -179: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) -179: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) -179: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) -179: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) -179: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) -179: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) -179: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) -179: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) -179: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) -179: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) -179: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) -179: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) -179: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) -179: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) -179: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) -179: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) -179: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) -179: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) -179: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) -179: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) -179: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) -179: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) -179: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) -179: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) -179: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) -179: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) -179: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) -179: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 181: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 181: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 181: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 181: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) @@ -48205,13 +46995,13 @@ 181: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) 181: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 181: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 181: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 181: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 181: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 181: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) @@ -48219,7 +47009,7 @@ 181: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 181: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 181: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 181: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) 181: ok 14 # gradients @@ -48231,95 +47021,50 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -183: electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) -183: 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) -183: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) -183: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) -183: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) -183: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) -183: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) -183: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) -183: electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) -183: 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) -183: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) -183: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) -183: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) -183: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) -183: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) -183: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) -183: electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) -183: 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) -183: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) -183: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) -183: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) -183: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) -183: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) -183: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) -183: electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) -183: 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) -183: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) -183: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) -183: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) -183: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) -183: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) -183: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) -183: electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) -183: 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) -183: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) -183: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) -183: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) -183: electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) -183: 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) -183: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) -183: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) -183: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) -179: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) -179: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) -179: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) -179: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) -179: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) -179: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) -179: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) -179: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) -179: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) -179: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) -179: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) -179: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) -179: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) +179: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) +179: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) +179: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) +179: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) +179: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) -179: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) -179: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) -179: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) +179: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) +179: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) +179: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) +179: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) -179: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) -179: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) -179: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) +179: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) +179: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) +179: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) +179: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) -179: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) -179: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) -179: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) +179: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) +179: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) +179: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) +179: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) +179: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) +179: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) +179: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) +179: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) -179: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) +179: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) +179: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) +179: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) 181: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) 181: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 181: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) @@ -48364,6 +47109,51 @@ 181: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) 181: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) 181: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) +179: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) +179: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) +179: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) +179: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) +179: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) +179: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) +179: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) +179: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) +179: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) +179: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) +179: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) +179: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) +179: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) +179: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) +179: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) +179: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) +179: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) +179: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) +179: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) +179: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) +179: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) +179: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) 181: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) 181: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) @@ -48409,6 +47199,71 @@ 181: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) 181: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 181: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) +179: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) +179: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) +179: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) +179: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) +179: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) +179: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) +179: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) +179: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) +179: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) +179: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) +179: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) +179: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) +179: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) +179: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) +179: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) +179: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) +179: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) +179: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) +179: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) +179: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) +179: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) +179: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) +179: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) +179: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) +179: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) +179: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) +179: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) +179: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) +179: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) +179: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) +179: ok 22 # gradients +179: ok 23 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 181: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) 181: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) 181: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) @@ -48454,6 +47309,50 @@ 181: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) 181: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) 181: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) +179: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) +179: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) +179: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) +179: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) +179: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) +179: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) +179: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) +179: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) +179: 2 ( -0.091, -0.060, -0.056) ( -0.090, -0.044, -0.030) ( 0.01, 0.09, 0.14) +179: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) +179: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) +179: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) +179: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) +179: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) +179: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) +179: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) +179: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) +179: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) +179: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) +179: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) +179: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) +179: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) +179: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) +179: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) +179: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) +179: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) +179: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) +179: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) +179: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) +179: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) +179: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) +179: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) +179: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) +179: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) +179: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) +179: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) +179: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) +179: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) +179: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) +179: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) +179: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) +179: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) +179: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) +179: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) 181: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) 181: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) 181: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) @@ -48469,161 +47368,49 @@ 181: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) 181: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) 181: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) 181: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) 181: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) 181: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) 181: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) 181: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) 181: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) 181: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) 181: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) 181: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) -179: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) -179: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) -179: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) -179: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 16 # gradients -179: ok 17 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) -183: electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) -183: 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) -183: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) -183: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) -183: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) -183: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) -183: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) -183: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) -183: electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) -183: 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) -183: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) -183: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) -183: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) -183: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) -183: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) -183: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) -183: electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) -183: 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) -183: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) -183: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) -183: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) -183: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) -183: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) -183: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) -183: electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) -183: 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) -183: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) -183: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) -183: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) -183: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) -183: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) -183: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) -183: electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) -183: 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) -183: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) -183: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) -183: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) -183: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) -183: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) -183: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) -183: electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) -183: 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) -183: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) -183: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) -183: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) -183: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) -183: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) -183: electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) -183: 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) -183: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) -183: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) -183: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) -183: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) -183: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) -183: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) -183: electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) -183: 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) -183: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) -183: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) -183: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) -183: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) -183: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) -183: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) -183: electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) -183: 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) -183: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) -183: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) -183: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) -183: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) -183: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) -183: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) -183: electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) -183: 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) -183: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) -183: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) -183: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) -183: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) -183: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) -183: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) -183: electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) -183: 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) -183: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) -183: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) -183: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) -183: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) 181: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) 181: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) 181: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) 181: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) 181: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) 181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 16 # gradients 181: ok 17 # energy 181: ---------------------------------------------------------------------------------------- @@ -48633,6 +47420,51 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- +179: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) +179: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) +179: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) +179: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) +179: 7 ( 0.011, 0.004, -0.004) ( 0.016, 0.016, 0.020) ( 0.01, 0.00, 0.01) +179: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) +179: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) +179: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) +179: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) +179: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) +179: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) +179: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) +179: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) +179: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) +179: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) +179: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) +179: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) +179: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) +179: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) +179: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) +179: 9 ( 0.068, 0.165, 0.082) ( 0.096, 0.132, -0.033) ( 0.19, 0.54, 0.94) +179: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) +179: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) +179: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) +179: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) +179: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) +179: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) +179: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) +179: 10 ( -0.080, -0.040, -0.026) ( -0.075, -0.026, -0.009) ( 0.04, 0.06, 0.05) +179: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) +179: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) +179: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) +179: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) +179: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) +179: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) +179: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) +179: 11 ( 0.070, -0.162, -0.073) ( 0.027, -0.066, 0.009) ( 0.31, 1.57, 0.61) +179: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) +179: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) +179: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) +179: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) +179: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) +179: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) +179: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) +179: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) 181: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 181: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 181: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) @@ -48677,140 +47509,51 @@ 181: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 181: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 181: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) -183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) -183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) -183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) -183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) -183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) -183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) -183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) -183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) -183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) -183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) -183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) -183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) -183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) -183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) -183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) -183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) -183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) -183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) -183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) -183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) -183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) -183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) -183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) -183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) -183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) -183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) -183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) -183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) -179: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -179: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -179: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -179: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -179: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) -179: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) -179: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) -179: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) -179: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) -179: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) -179: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -179: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -179: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -179: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -179: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) -179: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -179: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -179: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -179: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) -179: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -179: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -179: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -183: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) -183: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) -183: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) -183: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) -183: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) -183: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) -183: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) -183: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) -183: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) -183: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) -183: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) -183: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) -183: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) -183: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) -183: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) -183: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) -183: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) -183: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) -183: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) -183: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) -183: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) -183: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) +179: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) +179: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) +179: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) +179: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) +179: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) +179: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) +179: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) +179: 13 ( -0.131, 0.117, 0.103) ( -0.105, 0.076, -0.037) ( 0.34, 0.47, 1.45) +179: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) +179: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) +179: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) +179: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) +179: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) +179: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) +179: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) +179: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) +179: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) +179: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) +179: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) +179: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) +179: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) +179: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) +179: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) +179: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) +179: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) +179: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) +179: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) +179: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) +179: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) +179: 16 ( -0.036, 0.120, -0.185) ( 0.001, 0.011, 0.028) ( 0.13, 1.30, 3.96) +179: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) +179: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) +179: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) +179: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) +179: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) +179: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) +179: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) +179: 17 ( -0.042, -0.053, 0.059) ( -0.045, -0.033, 0.101) ( 0.01, 0.11, 0.25) +179: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) +179: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) +179: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) +179: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) +179: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) 181: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 181: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) @@ -48856,311 +47599,50 @@ 181: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) -179: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -179: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -179: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -179: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -179: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -179: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -179: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -179: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -179: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) -179: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -179: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -179: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -179: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -179: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -179: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) -179: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -179: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -179: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -179: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) -179: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -179: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -179: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -179: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) -183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) -183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) -183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) -183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) -183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) -183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) -183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) -183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) -183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) -183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) -183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) -183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) -183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) -183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) -183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) -183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) -183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) -183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) -183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) -183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) -183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) -183: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) -183: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) -183: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) -183: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) -183: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) -183: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) -183: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) -183: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) -183: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) -183: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) -183: electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) -183: 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) -183: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) -183: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) -183: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) -183: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) -183: electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) -183: ok 14 # gradients -183: ok 15 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -183: 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) -183: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) -183: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) -183: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) -183: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) -183: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) -183: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) -183: electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) -183: 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) -183: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) -183: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) -183: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) -183: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) -183: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) -183: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) -183: electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) -183: 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) -183: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) -183: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) -183: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) -183: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) -183: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) -183: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) -183: electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) -183: 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) -183: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) -183: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) -183: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) -183: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) -183: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) -183: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) -183: electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) -183: 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) -183: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) -183: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) -183: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) -183: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) -183: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) -183: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) -183: electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) -183: 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) -183: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) -183: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) -183: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) -183: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) -183: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) -183: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) -183: electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) -183: 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) -183: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) -183: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) -183: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) -183: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) -183: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) -183: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) -183: electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) -183: 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) -183: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) -183: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) -183: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) -183: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) -183: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) -183: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) -183: electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) -183: 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) -183: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) -183: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) -183: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) -183: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) -183: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) -183: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) -183: electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) -183: 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) -183: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) -183: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) -183: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) -183: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) -183: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) -183: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) -183: electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) -183: 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) -183: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) -183: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) -183: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) -183: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) -183: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) -183: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) -183: electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) -183: 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) -183: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) -183: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) -183: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) -183: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) -183: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) -183: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) -183: electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) -183: 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) -183: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) -183: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) -183: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) -183: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) -183: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) -183: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) -183: electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) -183: 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) -183: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) -183: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) -183: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) -183: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) -183: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) -183: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) -183: electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) -183: 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) -183: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) -183: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) -183: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) -183: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) -183: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) -183: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) -183: electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) -183: 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) -183: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) -183: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) -183: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) -183: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) -183: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) -183: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) -183: electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) -183: 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) -183: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) -183: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) -183: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) -183: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) -183: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) -183: electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00) -183: 18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75) -183: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) -183: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) -183: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) -183: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) -183: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) -183: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) -183: electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00) -183: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) -183: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) -183: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) -183: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) -183: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) -183: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) -183: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) -183: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) -183: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) -183: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) -183: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) -183: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) -183: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) -183: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) +179: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) +179: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) +179: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) +179: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) +179: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) +179: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) +179: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) +179: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) +179: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) +179: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) +179: 19 ( 0.012, -0.001, 0.074) ( 0.011, 0.052, 0.016) ( 0.00, 0.01, 0.42) +179: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) +179: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) +179: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) +179: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) +179: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) +179: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) +179: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) +179: 20 ( -0.013, -0.015, 0.097) ( 0.002, 0.007, -0.001) ( 0.02, 0.03, 0.95) +179: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) +179: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) +179: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) +179: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) +179: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) +179: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) +179: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) +179: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) +179: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) +179: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) +179: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) +179: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) +179: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) +179: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) +179: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) +179: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) +179: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) 181: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 181: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 181: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) @@ -49206,6 +47688,51 @@ 181: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 181: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +179: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) +179: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) +179: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) +179: electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) +179: 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) +179: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) +179: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) +179: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) +179: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) +179: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) +179: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) +179: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) +179: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) +179: electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) +179: 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) +179: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) +179: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) +179: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) +179: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) +179: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) +179: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) +179: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) +179: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) +179: electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) +179: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) +179: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) +179: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) +179: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) +179: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) 181: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) @@ -49250,118 +47777,51 @@ 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 181: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -183: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) -183: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) -183: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) -183: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 16 # gradients -183: ok 17 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -179: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -179: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -179: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -179: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -179: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -179: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -179: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -179: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -179: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -179: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) -179: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -179: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -179: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -179: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -179: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -179: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -179: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -179: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) -179: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -179: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) -179: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) -179: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -179: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -179: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -179: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) -179: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -179: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -179: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -179: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -179: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -179: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) -179: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -179: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -179: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -179: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) -179: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -179: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -179: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) -179: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -179: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -179: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -179: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +179: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) +179: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) +179: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) +179: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) +179: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -179: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -179: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) -179: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -179: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -179: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +179: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) +179: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) +179: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) +179: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) +179: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -179: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +179: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) +179: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) +179: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) +179: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) +179: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) +179: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) +179: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) +179: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) +179: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) +179: electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) +179: 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) +179: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) +179: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) +179: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) +179: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) +179: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) +179: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) +179: electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) +179: 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) +179: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) +179: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) +179: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) 181: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 181: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 181: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) @@ -49407,95 +47867,83 @@ 181: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) 181: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) -183: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -183: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -183: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -183: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -183: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) -183: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) -183: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) -183: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) -183: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) -183: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) -183: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -183: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -183: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -183: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -183: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) -183: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -183: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -183: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -183: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) -183: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -183: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -183: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -179: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -179: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -179: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) -179: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -179: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -179: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) -179: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -179: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -179: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -179: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) -179: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -179: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -179: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -179: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -179: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -179: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -179: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -179: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -179: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -179: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) -179: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -179: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) -179: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) +179: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) +179: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) +179: electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) +179: 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) +179: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) +179: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) +179: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) +179: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) +179: electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) +179: 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) +179: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) +179: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) +179: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) +179: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) +179: electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) +179: 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) +179: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) +179: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) +179: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) +179: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) +179: electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) +179: 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) +179: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) +179: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) +179: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) +179: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) +179: electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) +179: 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) +179: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) +179: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) +179: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) +179: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) +179: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) +179: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) +179: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) +179: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) +179: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) +179: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) +179: electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) +179: 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) +179: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) +179: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) +179: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) +179: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) +179: electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) +179: 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) +179: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) +179: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) +179: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) +179: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) +179: electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) +179: ok 24 # gradients +179: ok 25 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) 181: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) @@ -49541,140 +47989,50 @@ 181: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 181: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 181: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -183: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -183: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -183: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -183: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -183: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -183: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -183: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -183: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) -183: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -183: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -183: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -183: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -183: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) -183: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -183: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -183: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -183: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) -183: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -183: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -183: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -183: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) -179: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -179: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -179: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) -179: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -179: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -179: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -179: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -179: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -179: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) -179: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) -179: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) -179: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -179: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -179: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) -179: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -179: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -179: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -179: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) -179: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -179: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -179: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -179: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -179: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -179: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -179: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -179: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -179: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -179: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -179: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -179: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) -179: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -179: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -179: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -179: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -179: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -179: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -179: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -179: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -179: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -179: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -179: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -179: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) +179: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) +179: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) +179: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) +179: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) +179: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) +179: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) +179: electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) +179: 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) +179: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) +179: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) +179: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) +179: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) +179: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) +179: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) +179: electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) +179: 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) +179: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) +179: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) +179: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) +179: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) +179: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) +179: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) +179: electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) +179: 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) +179: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) +179: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) +179: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) +179: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) +179: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) +179: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) +179: electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) +179: 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) +179: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) +179: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) +179: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) +179: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) +179: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) +179: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) +179: electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) +179: 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) +179: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) +179: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) +179: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) 181: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) @@ -49719,140 +48077,51 @@ 181: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 181: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -183: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -183: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -183: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -183: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -183: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -183: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -183: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -183: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) -183: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -183: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -183: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -183: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -183: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -183: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) -183: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -183: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) -183: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) -183: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -183: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -183: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -183: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) -183: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -183: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -183: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -183: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) -183: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -183: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) -183: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -183: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -183: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) -183: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -183: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -183: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -183: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -183: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -183: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) -183: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -183: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -183: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -183: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -179: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) -179: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -179: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -179: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) -179: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -179: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) -179: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) -179: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) -179: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -179: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) -179: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) -179: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) -179: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) -179: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) -179: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) -179: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -179: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) -179: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) -179: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) -179: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -179: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) -179: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -179: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -179: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -179: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) -179: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -179: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -179: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +179: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) +179: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) +179: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) +179: electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) +179: 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) +179: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) +179: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) +179: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) +179: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) +179: electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) +179: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) +179: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) +179: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) +179: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) +179: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) +179: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) +179: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) +179: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) +179: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) +179: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) +179: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) +179: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) +179: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) +179: electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) +179: 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) +179: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) +179: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) +179: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) +179: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) +179: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) +179: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) +179: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) +179: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) 181: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) 181: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 181: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) @@ -49898,141 +48167,51 @@ 181: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 181: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) -183: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -183: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -183: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) -183: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -183: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -183: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) -183: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -183: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) -183: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -183: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -183: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -183: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -183: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -183: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -183: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -183: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) -183: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -183: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) -183: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) -179: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -179: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -179: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -179: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) -179: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -179: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) -179: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) -179: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -179: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -179: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -179: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -179: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -179: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) -179: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) -179: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -179: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -179: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -179: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) -179: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -179: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) -179: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) -179: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) -179: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -179: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) -179: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -179: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -179: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -179: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -179: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) -179: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -179: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) -179: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) -179: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) -179: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) -179: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) -179: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) -179: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) -179: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) -179: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) -179: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) -179: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) -179: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) -179: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) -179: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -179: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) -179: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) -179: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) -179: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +179: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) +179: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) +179: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) +179: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) +179: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) +179: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) +179: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) +179: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) -179: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -179: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) -179: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) -179: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -179: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +179: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) +179: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) +179: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) +179: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) +179: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) +179: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) +179: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) +179: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) +179: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) +179: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) +179: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) +179: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) +179: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) +179: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) +179: electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) +179: 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) +179: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) +179: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) +179: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) +179: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) +179: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) 181: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 181: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -50078,93 +48257,50 @@ 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) 181: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) -183: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -183: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -183: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) -183: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -183: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -183: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -183: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -183: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -183: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) -183: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) -183: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -183: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -183: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) -183: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -183: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) -183: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -183: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) -179: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -179: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) -179: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) -179: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) -179: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -179: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) -179: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) -179: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) -179: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) -179: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) -179: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) -179: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) -179: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) -179: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) -179: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) -179: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) -179: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) -179: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) -179: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) -179: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 18 # gradients -179: ok 19 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- +179: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) +179: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) +179: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) +179: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) +179: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) +179: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) +179: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) +179: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) +179: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) +179: electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) +179: 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) +179: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) +179: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) +179: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) +179: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) +179: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) +179: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) +179: electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) +179: 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) +179: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) +179: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) +179: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) +179: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) +179: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) +179: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) +179: electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) +179: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) +179: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) +179: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) +179: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) +179: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) +179: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) +179: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) +179: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) +179: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) +179: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) +179: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) +179: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) +179: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) 181: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 181: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 181: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) @@ -50210,50 +48346,51 @@ 181: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) 181: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 181: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) -183: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -183: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -183: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -183: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -183: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -183: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -183: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -183: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -183: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -183: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -183: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) -183: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -183: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -183: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -183: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -183: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -183: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -183: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -183: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -183: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -183: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -183: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) +179: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) +179: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) +179: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) +179: electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) +179: 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) +179: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) +179: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) +179: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) +179: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) +179: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) +179: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) +179: electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) +179: 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) +179: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) +179: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) +179: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) +179: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) +179: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) +179: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) +179: electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) +179: 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) +179: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) +179: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) +179: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) +179: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) +179: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) +179: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) +179: electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) +179: 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) +179: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) +179: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) +179: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) +179: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) +179: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) +179: electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) +179: 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) +179: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) +179: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) +179: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) +179: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) +179: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) 181: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) @@ -50296,252 +48433,51 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -179: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) -179: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) -179: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) -179: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) -179: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) -179: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) -179: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) -179: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) -179: 2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40) -179: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) -179: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) -179: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) -179: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) -179: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) -179: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) -179: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) -179: 3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43) -179: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) -179: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) -179: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) -179: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) -179: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) -179: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) -179: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) -179: 4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92) -179: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) -179: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) -179: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) -179: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) -179: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) -179: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) -179: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) -179: 5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56) -179: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) -179: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) -179: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) -179: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) -179: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) -179: 6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18) -179: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) -179: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) -179: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) -179: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) -179: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) -179: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) -179: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) -179: 7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80) -179: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) -179: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) -179: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) -179: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) -179: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) -179: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) -179: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) -179: 8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43) -179: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) -179: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) -179: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) -179: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) -179: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) -179: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) -179: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) -179: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) -179: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) -179: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) -179: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) -179: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) -179: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) -179: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) -179: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) -179: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) -179: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) -179: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) -179: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) -179: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) -179: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) -179: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) -179: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) -179: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) -179: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) -179: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) -179: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) -179: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) -179: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) -179: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) -179: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) -179: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) -179: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) -179: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) -179: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) -179: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) -179: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) -179: 13 (-13.757, -4.403, 1.127) (-13.752, -4.397, 1.147) ( 0.04, 0.15, 1.78) -179: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) -179: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) -179: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) -179: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) -179: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) -179: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) -179: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) -179: 14 ( 9.355, -11.349, 3.836) ( 9.361, -11.344, 3.856) ( 0.06, 0.05, 0.53) -179: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) -179: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) -179: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) -179: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) -179: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) -179: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) -179: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) -179: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) -179: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) -179: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) -179: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) -179: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) -179: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) -179: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) -179: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) -179: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) -179: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) -179: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) -179: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) -179: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) -179: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) -179: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) -179: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) -179: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) -179: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) -179: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) -179: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) -179: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) -179: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) -179: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) -179: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) -179: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) -179: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) -179: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) -179: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) -179: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) -179: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) -179: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) -179: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) -179: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) -179: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) -179: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) -179: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) -179: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) -179: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) -179: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 20 # gradients -179: ok 21 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) -183: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -183: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -183: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) -183: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -183: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) -183: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) -183: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) -183: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) -183: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) -183: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) -183: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) -183: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) -183: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) -183: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -183: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) -183: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) -183: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) -183: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) -183: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -183: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -183: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -183: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) -183: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -183: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -183: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +179: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) +179: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) +179: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) +179: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) +179: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) +179: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) +179: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) +179: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) +179: electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) +179: 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) +179: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) +179: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) +179: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) +179: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) +179: electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) +179: 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) +179: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) +179: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) +179: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) +179: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) +179: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) +179: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) +179: electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) +179: 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) +179: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) +179: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) +179: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) +179: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) +179: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) +179: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) +179: electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) +179: 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) +179: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) +179: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) +179: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) +179: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) +179: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) +179: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) +179: electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) +179: 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) +179: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) +179: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) +179: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) 181: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) 181: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) 181: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) @@ -50586,95 +48522,43 @@ 181: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) 181: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) 181: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) -179: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) -179: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) -179: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) -179: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) -179: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) +179: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) -179: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) -179: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) -179: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) -179: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) -179: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) -179: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) +179: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) +179: electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) +179: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) +179: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) +179: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) +179: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) +179: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) -179: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) -179: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) -179: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) -179: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) +179: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) +179: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) +179: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) +179: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) +179: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) +179: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) +179: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) +179: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) +179: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) +179: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) -179: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) -179: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) -179: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) -179: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) -179: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) -179: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) -179: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) -179: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) -179: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) -179: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) -179: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) -179: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) -179: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) -179: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) -179: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) -179: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) -179: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) -179: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) -179: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) -183: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) -183: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -183: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -183: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -183: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) -183: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -183: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) -183: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) -183: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -183: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -183: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -183: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -183: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -183: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) -183: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) -183: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -183: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -183: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) -183: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -183: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) -183: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) -183: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) -183: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) -183: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +179: ok 26 # gradients +179: ok 27 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 181: torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04) 181: oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05) 181: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) @@ -50720,96 +48604,50 @@ 181: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) 181: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) 181: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) -179: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) -179: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) -179: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) -179: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) -179: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) -179: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) -179: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) -179: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) -179: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) -179: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) -179: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) -179: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) -179: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) -179: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) -179: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) -179: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) -179: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) -179: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) -179: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) -179: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) -179: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) -179: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) -179: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) -179: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) -179: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) -179: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) -179: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) -179: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) -179: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) -179: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) -179: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) -179: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) -179: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) -179: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) -179: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) -179: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) -179: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) -179: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) -179: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) -179: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) -179: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) -179: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) -179: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) -179: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) -179: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) -179: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) -179: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) -179: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) -179: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) -179: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) -179: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) -179: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) -179: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) +179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) +179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) +179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) +179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) +179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) +179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) +179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) +179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) +179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) +179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) +179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 181: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) 181: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) 181: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) @@ -50854,96 +48692,52 @@ 181: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) 181: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) 181: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) -179: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) -179: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) -179: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) -179: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) -179: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) -179: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) -179: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) -179: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) -179: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) -179: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) -179: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) -179: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) -179: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) -179: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) -179: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) -179: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) -179: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) -179: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) -179: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) -179: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) -179: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) -179: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) -179: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) -179: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) -179: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) -179: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) -179: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) -179: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) -179: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) -179: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) -179: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) -179: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) -179: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) -179: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) -179: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) -179: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) -179: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) -179: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) -179: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) -179: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) -179: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) -179: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) -179: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) -179: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) -179: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) -179: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) -179: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) -179: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) +179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) +179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) +179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) +179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) +179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) +179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) +179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) +179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) +179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) +179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) +179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) +179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 181: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) @@ -50951,9 +48745,9 @@ 181: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) 181: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) 181: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10) 181: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) 181: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) @@ -50988,51 +48782,6 @@ 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05) 181: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) -183: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -183: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) -183: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -183: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) -183: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) -183: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) -183: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) -183: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) -183: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) -183: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) -183: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) -183: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) -183: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) -183: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) -183: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) -183: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) -183: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -183: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) -183: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) -183: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) -183: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) -183: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -183: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) -183: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) -183: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -183: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 181: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) 181: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) 181: torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00) @@ -51044,7 +48793,7 @@ 181: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) 181: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) 181: torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 20 # gradients @@ -51056,93 +48805,51 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -179: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) -179: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) -179: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) -179: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) -179: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) -179: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) -179: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) -179: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) -179: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) -179: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) -179: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) -179: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) -179: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) -179: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) -179: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) -179: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) -179: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) -179: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) -179: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) -179: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) -179: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) -179: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) -179: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) -179: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) -183: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -183: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) -183: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) -183: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) -183: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) -183: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) -183: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) -183: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) -183: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) -183: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) -183: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) -183: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) -183: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) -183: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) -183: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) -183: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) -183: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) -183: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) -183: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 18 # gradients -183: ok 19 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- +179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) +179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) +179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) +179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) +179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) +179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) +179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) +179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) +179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) +179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) +179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) +179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) +179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) +179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) +179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) +179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) +179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) +179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) +179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) +179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) +179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) +179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) +179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) +179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) +179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) +179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) +179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) +179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) +179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) +179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) +179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) +179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) +179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) +179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) +179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) +179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) +179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) +179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) +179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) +179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) +179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) +179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) +179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 181: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) 181: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) 181: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) @@ -51166,7 +48873,7 @@ 181: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) 181: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) 181: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) @@ -51187,94 +48894,52 @@ 181: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) 181: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) 181: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) -179: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) -179: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) -179: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) -179: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) -179: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) -179: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) -179: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) -179: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) -179: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) -179: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) -179: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) -179: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) -179: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) -179: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) -179: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) -179: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) -179: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) -179: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) -179: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) -179: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) -179: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) -179: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) -179: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) -179: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) -183: 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) -183: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) -183: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) -183: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) -183: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) -183: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) -183: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) -183: electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) -183: 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) -183: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) -183: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) -183: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) -183: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) -183: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) -183: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) -183: electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) -183: 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) -183: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) -183: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) -183: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) -183: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) -183: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) -183: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) -183: electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) -183: 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) -183: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) -183: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) -183: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) -183: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) -183: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) -183: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) -183: electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) -183: 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) -183: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) -183: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) -183: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) -183: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) -183: electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) -183: 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) -183: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) -183: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) -183: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) +179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) +179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) +179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) +179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) +179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) +179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) +179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) +179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) +179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) +179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) +179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) +179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) +179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) +179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) +179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) +179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) +179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) +179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) +179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) +179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) +179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) +179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) +179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) +179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) +179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) +179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) +179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) +179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) +179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) +179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) +179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) +179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) +179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) +179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) +179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) +179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) +179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) +179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) +179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) +179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) +179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) +179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) +18: 129 +17: /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr 181: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) 181: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) 181: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) @@ -51294,7 +48959,7 @@ 181: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) 181: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) 181: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) @@ -51302,7 +48967,7 @@ 181: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) 181: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) 181: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) @@ -51320,96 +48985,51 @@ 181: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) -183: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) -183: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) -183: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) -183: electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) -183: 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) -183: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) -183: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) -183: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) -183: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) -183: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) -183: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) -183: electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) -183: 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) -183: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) -183: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) -183: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) -183: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) -183: electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) -183: 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) -183: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) -183: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) -183: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) -183: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) -183: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) -183: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) -183: electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) -183: 10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25) -183: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) -183: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) -183: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) -183: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) -183: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) -183: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) -183: electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00) -183: 11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13) -183: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) -183: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) -183: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) -183: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) -183: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) -183: electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) -183: 12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78) -179: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) -179: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) -179: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) -179: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) -179: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) +179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) +179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) +179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) +179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) +179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) +179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) +179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) +179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) +179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) +179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) +179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) +179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) -179: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) -179: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) -179: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) +179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) +179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) +179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) +179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) +179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) +179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) -179: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) -179: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) -179: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) -179: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) +179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) +179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) +179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) +179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) +179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) +179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) -179: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) -179: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) -179: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) -179: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) +179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) +179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) +179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) +179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) +179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) +179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) -179: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) -179: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) -179: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) -179: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) +179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) +179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) +179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) +179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) +179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) -179: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) -179: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) -179: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) -179: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) +179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 181: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) 181: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) 181: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) @@ -51455,51 +49075,51 @@ 181: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) 181: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) -183: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) -183: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) -183: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) -183: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) -183: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) -183: electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00) -183: 13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79) -183: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) -183: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) -183: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) -183: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) -183: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) -183: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) -183: electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00) -183: 14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53) -183: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) -183: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) -183: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) -183: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) -183: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) -183: electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00) -183: 15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50) -183: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) -183: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) -183: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) -183: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) -183: electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) -183: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) -183: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) -183: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) -183: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) -183: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) -183: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) -183: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) -183: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 181: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) @@ -51544,163 +49164,59 @@ 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) 181: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) -179: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) -179: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) -179: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) -179: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) -179: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) -179: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) -179: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) -179: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) -179: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) -179: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) -179: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) -179: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) -179: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) -179: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) -179: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) -179: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) -179: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) -179: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) -179: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) -179: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) -179: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) -183: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) -183: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) -183: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) -183: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) -183: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) -183: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) -183: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) -183: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) -183: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) -183: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) -183: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) -183: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) -183: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) -183: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) -183: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) -183: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) -183: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) -183: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) -183: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) -183: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) -183: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) -183: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) -183: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) -183: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) -183: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) -183: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) -183: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 20 # gradients -183: ok 21 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -179: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) -179: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) -179: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) -179: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) -179: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) -179: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) -179: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) -179: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) -179: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) -179: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) -179: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) -179: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) -179: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) -179: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) -179: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) -179: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) -179: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) +179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) -179: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) -179: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) -179: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) -179: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) +179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) +179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) +179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) +179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) +179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) +179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) +179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) +179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) +179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) +179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) +179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) +179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) +179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) +179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) +179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) +179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) +179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) +179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) +179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) +179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) +179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) +179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) +179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) +179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) +179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) +179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) +179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) +179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) +179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) +179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) +179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) +179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) +179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) +179: ok 28 # gradients +179: ok 29 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 181: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) 181: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) 181: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) @@ -51714,7 +49230,7 @@ 181: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) 181: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) 181: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) @@ -51744,103 +49260,59 @@ 181: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) 181: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) 181: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) -183: 1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05) -183: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) -183: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) -183: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) -183: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) -183: electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00) -183: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) -183: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) -183: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) -183: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) -183: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) -183: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) -183: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) -183: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) -183: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 ( 1.512, 0.156, -0.055) ( 1.517, 0.176, 0.019) ( 0.34, 0.31, 0.40) -183: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) -183: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) -183: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) -183: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) -183: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) -183: electro ( 0.063, 0.099, 0.121) ( 0.063, 0.099, 0.121) ( 0.00, 0.00, 0.00) -183: 5 ( -8.945, 4.312, -0.274) ( -8.934, 4.277, -0.481) ( 0.12, 0.80, 5.66) -183: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) -183: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) -183: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) -183: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) -183: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) -183: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) -183: electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00) -183: 6 ( 8.712, -4.725, 1.481) ( 8.721, -4.712, 1.502) ( 0.11, 0.28, 1.43) -183: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) -183: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) -183: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) -179: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) -179: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) -179: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) -179: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) -179: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) -179: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) -179: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) -179: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) -179: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) -179: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) -179: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) -179: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) -179: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) -179: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) -179: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) -179: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) +179: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) +179: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) +179: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) +179: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) +179: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) -179: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) -179: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) -179: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) -179: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) +179: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) +179: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) +179: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) +179: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) +179: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) +179: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) +179: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) +179: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) +179: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) +179: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) +179: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) +179: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) +179: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) +179: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) +179: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) +179: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) +179: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) +179: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) -179: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) -179: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) +179: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) +179: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) +179: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) +179: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) +179: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) +179: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) +179: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) +179: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) +179: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) +179: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) +179: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) +179: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) 181: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) 181: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) 181: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) 181: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) 181: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) 181: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) @@ -51874,101 +49346,101 @@ 181: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) 181: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) 181: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) 181: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) -179: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) -179: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) -179: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) -179: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) -179: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) -179: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) -179: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) -179: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) -179: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) -179: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) -179: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) -179: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) -179: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) -179: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) +179: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) +179: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) +179: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) +179: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) +179: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) +179: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) +179: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) +179: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) +179: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) +179: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) +179: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) +179: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) +179: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) +179: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) +179: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) +179: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) +179: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) +179: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) +179: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) +179: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) +179: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) +179: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) +179: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) +179: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) +179: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) +179: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) +179: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) +179: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) +179: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) +179: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) +179: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) +179: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) +179: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) +179: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) +179: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) +179: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) +179: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) +179: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) +179: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) +179: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) +179: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) +179: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) +179: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) +179: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) +179: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) +179: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) +179: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) +179: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) +179: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) -179: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) -179: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) -179: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) -179: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) +179: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) +179: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) +179: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) +179: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) +179: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) +179: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) +179: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) +179: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) +179: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) +179: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) +179: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) +179: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) +179: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) +179: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) +179: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) +179: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) +179: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) +179: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) +179: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) +179: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) +179: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) +179: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) +179: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) +179: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) +179: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) +179: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) +179: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) +179: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) +179: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) +179: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) -179: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) -179: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) -179: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) -179: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) +179: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) +179: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) +179: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) +179: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) -183: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) -183: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) -183: electro ( 0.032, 0.028, -0.096) ( 0.032, 0.028, -0.096) ( 0.00, 0.00, 0.00) -183: 7 ( -1.422, 0.562, -0.406) ( -1.418, 0.571, -0.376) ( 0.28, 0.47, 1.19) -183: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) -183: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) -183: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) -183: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) -183: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) -183: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) -183: electro ( 0.204, -0.039, 0.041) ( 0.204, -0.039, 0.041) ( 0.00, 0.00, 0.00) -183: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) -183: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) -183: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) -183: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) -183: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) -183: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) -183: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) -183: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) -183: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) -183: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) -183: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) -183: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) -183: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) -183: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) -183: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) -183: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) -183: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) 181: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) @@ -51980,7 +49452,7 @@ 181: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) 181: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) 181: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) @@ -51996,7 +49468,7 @@ 181: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) 181: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) 181: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) @@ -52013,122 +49485,12 @@ 181: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) 181: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) 181: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) -183: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) -183: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) -183: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) -183: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) -183: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) -183: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) -183: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) -183: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) -183: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) -183: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) -183: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) -183: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) -183: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) -183: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) -183: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) -183: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) -183: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) -183: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) -183: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) -183: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) -183: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) -183: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) -183: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) -183: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) -179: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) -179: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) -179: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) -179: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) -179: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) -179: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) -179: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) -179: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) -179: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) -179: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) -179: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) -179: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) -179: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) -179: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) -179: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) -179: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) -179: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) -179: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) -179: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) -179: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) -179: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) -179: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) -179: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) -179: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) -179: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) -179: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) -179: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) -179: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) -179: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) -179: ok 22 # gradients -179: ok 23 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- 181: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) 181: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) 181: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) 181: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) 181: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) @@ -52138,7 +49500,7 @@ 181: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) 181: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) 181: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) @@ -52168,50 +49530,95 @@ 181: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) 181: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) 181: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) -183: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) -183: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) -183: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) -183: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) -183: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) -183: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) -183: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) -183: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) -183: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) -183: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) -183: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) -183: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) -183: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) -183: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) -183: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) -183: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) -183: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) -183: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) -183: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) -183: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) -183: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) -183: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) +179: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) +179: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) +179: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) +179: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) +179: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) +179: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) +179: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) +179: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) +179: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) +179: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) +179: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) +179: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) +179: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) +179: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) +179: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) +179: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) +179: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) +179: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) +179: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) +179: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) +179: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) +179: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) +179: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) +179: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) +179: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) +179: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) +179: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) +179: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) +179: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) +179: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) +179: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) +179: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) +179: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) +179: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) +179: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) +179: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) +179: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) +179: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) +179: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) +179: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) +179: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) +179: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) +179: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) +179: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) +179: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) +179: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) +179: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) +179: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) +179: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) +179: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) +179: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) +179: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) +179: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) +179: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) +179: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) +179: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -52220,7 +49627,7 @@ 181: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) 181: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) 181: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) @@ -52230,7 +49637,7 @@ 181: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) 181: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) 181: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) @@ -52254,152 +49661,68 @@ 181: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) 181: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) -179: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) -179: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) -179: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) -179: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) -179: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) -179: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) -179: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) -179: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) -179: 2 ( -0.091, -0.060, -0.056) ( -0.090, -0.044, -0.030) ( 0.01, 0.09, 0.14) -179: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) -179: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) -179: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) -179: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) -179: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) -179: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) -179: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) -179: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) -179: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) -179: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) -179: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) -179: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) -179: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) -179: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) -179: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) -179: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) -179: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) -179: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) -179: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) -179: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) -179: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) -179: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) -179: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) -179: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) -179: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) -179: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) -179: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) -179: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) -179: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) -179: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) -179: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) -179: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) -179: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) -179: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) -179: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) -179: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) -179: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) -179: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) -179: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) -179: 7 ( 0.011, 0.004, -0.004) ( 0.016, 0.016, 0.020) ( 0.01, 0.00, 0.01) -179: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) -179: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) -179: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) -179: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) -179: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) -179: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) -179: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) -179: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) -179: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) -179: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) -179: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) -179: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) -179: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) -179: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) -179: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) -179: 9 ( 0.068, 0.165, 0.082) ( 0.096, 0.132, -0.033) ( 0.19, 0.54, 0.94) -179: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) -179: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) -179: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) -179: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) -179: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) -179: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) -179: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) -179: 10 ( -0.080, -0.040, -0.026) ( -0.075, -0.026, -0.009) ( 0.04, 0.06, 0.05) -179: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) -179: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) -179: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) -179: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) -179: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) -179: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) -179: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) -179: 11 ( 0.070, -0.162, -0.073) ( 0.027, -0.066, 0.009) ( 0.31, 1.57, 0.61) -179: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) -179: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) -179: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) -179: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) -179: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) -179: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) -179: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) -179: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) -183: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) -183: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) -183: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) -183: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) -183: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) -183: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) -183: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) -183: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) -183: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) -183: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) -183: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( 1.702, -0.982, 0.019) ( 1.706, -0.964, 0.099) ( 0.20, 1.69, 0.15) -183: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) -183: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) -183: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) -183: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) -183: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) -183: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) -183: electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00) -183: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) -183: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) -183: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) -183: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) -183: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( 2.639, -0.334, -0.722) ( 2.643, -0.333, -0.718) ( 0.16, 0.06, 0.35) -183: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) -183: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) -183: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) -183: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) -181: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) -181: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) -181: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) -181: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) +179: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) +179: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) +179: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) +179: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) +179: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) +179: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) +179: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) +179: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) +179: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) +179: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) +179: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) +179: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) +179: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) +179: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) +179: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) +179: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) +179: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) +179: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) +179: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) +179: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) +179: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) +179: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) +179: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) +179: ok 30 # gradients +179: ok 31 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +181: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) +181: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) +181: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) +181: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) 181: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) 181: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -52410,15 +49733,15 @@ 181: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) 181: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) 181: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) 181: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) 181: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) 181: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) 181: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) @@ -52426,9 +49749,9 @@ 181: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) 181: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) 181: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) 181: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) 181: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) @@ -52436,141 +49759,51 @@ 181: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) -179: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) -179: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) -179: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) -179: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) -179: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) -179: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) -179: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) -179: 13 ( -0.131, 0.117, 0.103) ( -0.105, 0.076, -0.037) ( 0.34, 0.47, 1.45) -179: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) -179: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) -179: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) -179: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) -179: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) -179: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) -179: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) -179: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) -179: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) -179: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) -179: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) -179: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) -179: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) -179: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) -179: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) -179: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) -179: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) -179: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) -179: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) -179: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) -179: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) -179: 16 ( -0.036, 0.120, -0.185) ( 0.001, 0.011, 0.028) ( 0.13, 1.30, 3.96) -179: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) -179: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) -179: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) -179: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) -179: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) -179: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) -179: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) -179: 17 ( -0.042, -0.053, 0.059) ( -0.045, -0.033, 0.101) ( 0.01, 0.11, 0.25) -179: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) -179: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) -179: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) -179: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) -179: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) -183: electro ( -0.581, -0.048, -0.068) ( -0.581, -0.048, -0.068) ( 0.00, 0.00, 0.00) -183: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) -183: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) -183: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) -183: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) -183: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) -183: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) -183: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) -183: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) -183: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) -183: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) -183: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) -183: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) -183: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) -183: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) -183: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) -183: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) -183: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) -183: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) -183: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) -183: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) -183: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) -183: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) -183: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) -179: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) -179: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) -179: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) -179: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) -179: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) -179: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) -179: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) -179: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) -179: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) -179: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) -179: 19 ( 0.012, -0.001, 0.074) ( 0.011, 0.052, 0.016) ( 0.00, 0.01, 0.42) -179: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) -179: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) -179: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) -179: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) -179: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) -179: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) -179: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) -179: 20 ( -0.013, -0.015, 0.097) ( 0.002, 0.007, -0.001) ( 0.02, 0.03, 0.95) -179: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) -179: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) -179: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) -179: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) -179: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) -179: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) -179: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) -179: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) -179: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) -179: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) -179: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) -179: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) +179: 1 ( -0.056, -0.051, 0.261) ( -0.002, 0.035, 0.079) ( 0.30, 0.44, 4.74) +179: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) +179: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) +179: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) +179: torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) +179: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) +179: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) +179: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) +179: 2 ( 0.014, 0.361, -0.764) ( -0.121, 0.105, -0.143) ( 0.18, 9.21, 47.41) +179: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) +179: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) +179: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) +179: torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) +179: oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) +179: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) +179: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) +179: 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) +179: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) +179: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) +179: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) +179: torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) -179: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) -179: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) -179: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) -179: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) +179: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) +179: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) +179: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) +179: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) +179: torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) +179: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) -179: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) +179: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) +179: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) +179: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) +179: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 6 ( -0.046, -0.324, 0.524) ( 0.044, -0.163, 0.161) ( 0.41, 5.19, 19.00) +179: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) +179: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) +179: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) 181: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) 181: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) @@ -52600,326 +49833,70 @@ 181: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) 181: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) 181: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) 181: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) 181: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) 181: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) 181: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) 181: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) 181: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) -183: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) -183: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) -183: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) -183: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) -183: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) -183: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) -183: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) -183: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) -183: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) -183: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) -183: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) -183: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) -183: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) -183: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) -183: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) -183: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) -183: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 39 ( -0.459, 2.457, -0.480) ( -0.460, 2.464, -0.456) ( 0.02, 0.30, 1.11) -183: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) -183: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) -183: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) -183: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) -183: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) -183: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) -183: electro ( 0.219, -0.174, 0.085) ( 0.219, -0.174, 0.085) ( 0.00, 0.00, 0.00) -179: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) -179: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) -179: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) -179: electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) -179: 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) -179: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) -179: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) -179: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) -179: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) -179: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) -179: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) -179: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) -179: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) -179: electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) -179: 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) -179: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) -179: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) -179: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) -179: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) -179: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) -179: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) -179: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) -179: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) -179: electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) -179: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) -179: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) -179: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) -179: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) -179: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) -183: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) -183: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) -183: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) -183: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) -183: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) -183: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) -183: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) -183: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) -183: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) -183: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) -183: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) -183: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) -183: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) -183: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) -183: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) -183: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) -183: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) -183: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) -183: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) -183: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) -183: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) -183: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) -183: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) -179: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) -179: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) -179: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) -179: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) -179: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) -179: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) -179: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) -179: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) -179: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) -179: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) -179: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) -179: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) -179: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) -179: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) -179: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) -179: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) -179: electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) -179: 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) -179: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) -179: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) -179: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) -179: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) -179: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) -179: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) -179: electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) -179: 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) -179: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) -179: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) -179: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) -179: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) -179: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) -179: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) -179: electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) -179: 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) -179: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) -179: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) -179: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) -179: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) -179: electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) -179: 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) -179: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) -179: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) -179: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) -179: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) -179: electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) -179: 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) -179: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) -179: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) -179: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) -179: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) -179: electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) -179: 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) -179: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) -179: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) -179: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) -179: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) -179: electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) -179: 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) -179: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) -179: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) -179: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) -179: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) -179: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) -179: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) -179: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) -179: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) -179: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) -179: electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) -179: 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) -179: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) -179: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) -179: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) -179: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) -179: electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) -179: 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) -179: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) -179: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) -179: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) -179: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) -179: electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) -179: ok 24 # gradients -179: ok 25 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) -183: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) -183: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) -183: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) -183: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) -183: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) -183: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) -183: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) -183: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) -183: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) -183: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) -183: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) -183: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) -183: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) -183: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) -183: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) -183: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) -183: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) -183: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) -183: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) -183: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) -183: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) +179: torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) +179: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) +179: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) +179: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) +179: 7 ( 0.163, 0.254, -0.307) ( 0.096, 0.140, -0.063) ( 1.10, 2.91, 7.49) +179: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) +179: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) +179: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) +179: torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) +179: oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) +179: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) +179: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) +179: 8 ( -0.072, -0.167, 0.304) ( -0.035, -0.084, 0.148) ( 0.26, 1.38, 4.74) +179: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) +179: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) +179: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) +179: torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) +179: oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) +179: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) +179: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) +179: 9 ( -0.704, -0.671, -0.056) ( 0.394, 0.371, 0.139) (77.26, 69.84, 1.09) +179: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) +179: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) +179: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) +179: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) +179: oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) +179: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) +179: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) +179: 10 ( -0.145, 0.204, 0.151) ( -0.062, 0.014, -0.015) ( 1.21, 3.88, 2.49) +179: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) +179: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) +179: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) +179: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) +179: oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) +179: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) +179: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) +179: 11 ( -0.193, -2.395, -0.387) ( 0.210, -0.194, 0.018) ( 7.77, 91.89, 15.69) +179: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) +179: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) +179: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) +179: torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) +179: oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) +179: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) +179: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) +179: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) 181: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) 181: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) 181: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) 181: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) @@ -52927,15 +49904,15 @@ 181: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) 181: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) 181: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) 181: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) 181: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) 181: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) 181: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) @@ -52951,7 +49928,7 @@ 181: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) 181: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) 181: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) @@ -52960,101 +49937,57 @@ 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) -183: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) -183: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) -183: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) -183: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) -183: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) -183: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) -183: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) -183: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) -183: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) -183: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) -183: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) -183: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) -183: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) -183: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) -183: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) -183: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) -183: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) -183: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) -183: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) -183: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) -179: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) -179: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) -179: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) -179: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) -179: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) -179: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) -179: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) -179: electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) -179: 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) -179: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) -179: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) -179: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) -179: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) -179: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) -179: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) -179: electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) -179: 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) -179: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) -179: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) -179: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) -179: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) -179: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) -179: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) -179: electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) -179: 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) -179: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) -179: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) -179: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) -179: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) -179: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) -179: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) -179: electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) -179: 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) -179: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) -179: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) -179: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) -179: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) -179: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) -179: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) -179: electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) -179: 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) -179: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) -179: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) -179: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) +179: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) +179: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) +179: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) +179: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) +179: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) +179: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) +179: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) +179: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) +179: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) +179: 14 ( 3.917, 5.394, 1.410) ( -0.341, 0.047, -0.005) (108.71, 99.13, 100.32) +179: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) +179: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) +179: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) +179: torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) +179: oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) +179: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) +179: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) +179: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) +179: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) +179: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) +179: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) +179: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 16 ( -2.750, -3.359, -1.104) ( -0.093, -0.188, -0.129) (96.60, 94.39, 88.36) +179: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) +179: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) +179: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) +179: torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) +179: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) +179: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) +179: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) +179: 17 ( 0.022, -0.029, -0.074) ( 0.027, -0.025, -0.069) ( 0.01, 0.01, 0.03) +179: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) +179: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) +179: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) +179: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) 181: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) 181: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) 181: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) 181: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) @@ -53064,7 +49997,7 @@ 181: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) 181: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) 181: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) @@ -53072,7 +50005,7 @@ 181: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) 181: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) 181: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) @@ -53080,7 +50013,7 @@ 181: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) 181: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) 181: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) @@ -53114,140 +50047,50 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) -183: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) -183: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) -183: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) -183: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) -183: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) -183: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) -183: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) -183: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) -183: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) -183: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) -183: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) -183: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) -183: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) -183: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) -183: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) -183: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) -183: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) -183: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) -183: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) -183: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) -183: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) -183: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) -179: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) -179: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) -179: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) -179: electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) -179: 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) -179: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) -179: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) -179: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) -179: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) -179: electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) -179: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) -179: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) -179: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) -179: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) -179: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) +179: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) +179: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) +179: 18 ( -0.527, 0.717, 0.247) ( -0.131, -0.014, -0.098) (20.83, 52.36, 8.52) +179: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) +179: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) +179: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) +179: torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) +179: oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) +179: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) +179: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) +179: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) +179: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) +179: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) +179: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) +179: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) +179: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) -179: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) -179: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) -179: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) -179: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) +179: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) +179: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) +179: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) +179: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) +179: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) -179: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) -179: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) -179: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) -179: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) +179: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 21 ( 1.073, 0.070, -0.862) ( 0.111, -0.108, -0.067) (89.62, 1.25, 68.53) +179: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) +179: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) +179: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) +179: torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) +179: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) +179: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) +179: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) +179: 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) +179: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) +179: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) +179: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) +179: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) -179: electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) -179: 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) -179: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) -179: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) -179: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) -179: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) -179: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) -179: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) -179: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) -179: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) -183: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) -183: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) -183: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) -183: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) -183: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) -183: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) -183: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) -183: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) -183: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) -183: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) -183: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) -183: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) -183: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) -183: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) -183: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) -183: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) -183: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) -183: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) -183: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) -183: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) -183: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) -183: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) +179: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) 181: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) 181: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) 181: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) @@ -53292,96 +50135,51 @@ 181: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) 181: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) 181: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) -179: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) -179: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) -179: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) -179: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) +179: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) +179: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) +179: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) +179: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) +179: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) +179: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) +179: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) +179: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) +179: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) +179: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) +179: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) +179: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) -179: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) -179: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) -179: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) -179: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) +179: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) +179: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) +179: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) +179: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) +179: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) -179: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) -179: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) -179: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) -179: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) +179: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) +179: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) +179: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) +179: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) +179: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) -179: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) -179: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) -179: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) -179: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) +179: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) +179: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) +179: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) +179: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) +179: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) -179: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) -179: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) -179: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) -179: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) -179: electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) -179: 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) -179: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) -179: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) -179: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) -179: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) -183: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) -183: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) -183: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) -183: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) -183: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) -183: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) -183: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) -183: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) -183: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) -183: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) -183: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) -183: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) -183: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) -183: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) -183: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) -183: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) -183: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) -183: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) -183: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) -183: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) -183: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) -183: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) -183: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) -183: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) -183: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) +179: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) +179: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) +179: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) +179: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) +179: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) 181: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) 181: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) 181: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) @@ -53427,70 +50225,40 @@ 181: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) 181: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) 181: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 74 ( 0.137, 2.170, -1.424) ( 0.139, 2.171, -1.421) ( 0.03, 0.04, 0.25) -183: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) -183: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) -183: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) -183: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) -183: electro ( 0.020, 0.005, -0.042) ( 0.020, 0.005, -0.042) ( 0.00, 0.00, 0.00) -183: ok 22 # gradients -183: ok 23 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -179: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) -179: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) -179: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) -179: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) -179: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) -179: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) -179: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) -179: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) -179: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) -179: electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) -179: 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) -179: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) -179: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) -179: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) -179: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) -179: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) -179: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) -179: electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) -179: 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) -179: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) -179: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) -179: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) -179: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) -179: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) -179: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) -179: electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) -179: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) -179: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) -179: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) -179: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) +179: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) +179: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) +179: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) +179: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) +179: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) -179: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) -179: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) -179: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) -179: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) -179: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) -179: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) -179: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) -179: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) -179: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) +179: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) +179: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) +179: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) +179: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) +179: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) +179: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) +179: 31 ( -0.560, 0.014, 0.551) ( -0.085, 0.116, 0.170) (26.59, 0.14, 20.99) +179: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) +179: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) +179: torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) +179: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) +179: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) +179: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) +179: ok 32 # gradients +179: ok 33 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 181: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) 181: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) 181: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) @@ -53536,6 +50304,50 @@ 181: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) 181: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) 181: oop ( -0.243, 0.495, 1.264) ( -0.205, 0.412, 1.051) ( 0.93, 4.15, 16.89) +179: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) +179: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) +179: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) +179: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +179: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) +179: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) +179: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) +179: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) +179: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) +179: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) +179: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) +179: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) +179: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) +179: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) +179: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) +179: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) +179: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) +179: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) +179: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) +179: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) +179: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) +179: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) +179: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) +179: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) +179: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) +179: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) +179: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) +179: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) +179: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) +179: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) +179: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) +179: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) +179: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) +179: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) +179: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) +179: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) +179: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) +179: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) +179: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) 181: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) 181: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) 181: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) @@ -53567,9 +50379,9 @@ 181: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) 181: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) 181: torsion ( 0.131, 0.198, 0.029) ( 0.131, 0.198, 0.029) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( -0.097, 0.001, -0.021) ( -0.097, 0.002, -0.017) ( 0.01, 0.00, 0.01) 181: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) 181: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) @@ -53580,6 +50392,51 @@ 181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) 181: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) +179: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) +179: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) +179: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) +179: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) +179: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) +179: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) +179: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) +179: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) +179: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) +179: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) +179: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) +179: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) +179: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) +179: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) +179: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) +179: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) +179: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) +179: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) +179: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) +179: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) +179: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) +179: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) +179: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) +179: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) +179: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) +179: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) +179: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) +179: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) +179: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) +179: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) +179: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +179: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) +179: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) +179: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) 181: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) 181: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) 181: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) @@ -53593,13 +50450,13 @@ 181: torsion ( 0.220, 0.007, -0.016) ( 0.220, 0.007, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) 181: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) 181: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) 181: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) 181: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) 181: electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) 181: 26 ( -0.052, -0.091, -0.008) ( -0.051, -0.090, -0.005) ( 0.00, 0.01, 0.00) @@ -53607,15 +50464,15 @@ 181: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) 181: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) 181: torsion ( -0.517, 0.425, 0.276) ( -0.517, 0.425, 0.276) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) 181: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) 181: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) 181: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) 181: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) 181: electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) 181: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) @@ -53623,54 +50480,54 @@ 181: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) 181: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) 181: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) -179: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) -179: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) -179: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) -179: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) -179: electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) -179: 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) -179: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) -179: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) -179: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) -179: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) -179: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) -179: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) -179: electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) -179: 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) -179: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) -179: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) -179: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) -179: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) -179: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) -179: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) -179: electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) -179: 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) -179: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) -179: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) -179: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) -179: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) -179: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) -179: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) -179: electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) -179: 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) -179: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) -179: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) -179: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) -179: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) -179: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) -179: electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) -179: 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) -179: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) -179: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) -179: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) -179: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) -179: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) +179: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) +179: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) +179: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) +179: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +179: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) +179: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) +179: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) +179: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) +179: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) +179: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) +179: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) +179: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) +179: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) +179: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) +179: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) +179: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) +179: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) +179: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) +179: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) +179: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) +179: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) +179: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) +179: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) +179: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) +179: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) +179: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) +179: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) +179: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) +179: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) +179: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) +179: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) +179: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) +179: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) +179: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) +179: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) 181: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) 181: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) @@ -53678,13 +50535,13 @@ 181: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) 181: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) 181: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) 181: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) 181: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) @@ -53692,15 +50549,15 @@ 181: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) 181: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) 181: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) 181: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) 181: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) 181: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) 181: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) 181: electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) 181: 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) @@ -53715,95 +50572,50 @@ 181: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) 181: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) 181: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) -183: 1 ( -0.390, -0.080, -0.086) ( -0.400, -0.036, -0.040) ( 0.41, 0.35, 0.40) -183: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) -183: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) -183: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) -183: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) -183: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) -183: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) -183: electro ( 0.067, -0.005, 0.012) ( 0.067, -0.005, 0.012) ( 0.00, 0.00, 0.00) -183: 2 ( -0.546, -0.957, 0.155) ( -0.544, -0.941, 0.181) ( 0.08, 1.49, 0.40) -183: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) -183: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) -183: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) -183: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) -183: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) -183: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) -183: electro ( 0.151, 0.299, -0.070) ( 0.151, 0.299, -0.070) ( 0.00, 0.00, 0.00) -183: 3 ( -6.918, 4.406, -3.910) ( -6.927, 4.418, -3.755) ( 0.12, 0.27, 3.97) -183: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) -183: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) -183: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) -183: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) -183: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) -183: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) -183: electro ( 2.373, -1.475, 1.243) ( 2.373, -1.475, 1.243) ( 0.00, 0.00, 0.00) -183: 4 ( 6.252, -1.262, 2.485) ( 6.292, -1.324, 2.319) ( 0.63, 4.92, 6.70) -183: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) -183: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) -183: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) -183: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) -183: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) -183: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) -183: electro ( -2.061, 0.485, -0.775) ( -2.061, 0.485, -0.775) ( 0.00, 0.00, 0.00) -183: 5 ( -4.110, -0.366, -1.743) ( -4.120, -0.332, -1.682) ( 0.25, 1.24, 3.49) -183: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) -183: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) -183: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) -183: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) -183: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) -183: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) -183: electro ( 1.366, 0.073, 0.563) ( 1.366, 0.073, 0.563) ( 0.00, 0.00, 0.00) -183: 6 ( -0.304, 0.282, -0.195) ( -0.308, 0.313, -0.130) ( 0.12, 0.89, 1.29) -183: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) -183: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) -183: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) -179: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) -179: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) -179: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) -179: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) -179: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) -179: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) -179: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) -179: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) -179: electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) -179: 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) -179: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) -179: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) -179: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) -179: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) -179: electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) -179: 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) -179: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) -179: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) -179: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) -179: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) -179: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) -179: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) -179: electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) -179: 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) -179: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) -179: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) -179: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) -179: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) -179: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) -179: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) -179: electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) -179: 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) -179: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) -179: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) -179: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) -179: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) -179: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) -179: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) -179: electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) -179: 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) -179: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) -179: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) -179: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) +179: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) +179: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) +179: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) +179: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) +179: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) +179: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) +179: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) +179: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) +179: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) +179: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) +179: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) +179: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) +179: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) +179: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) +179: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) +179: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +179: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) +179: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) +179: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) +179: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) +179: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) +179: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) +179: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) +179: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) +179: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) +179: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) +179: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) +179: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) +179: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) +179: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) +179: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) +179: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) +179: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) +179: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) +179: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) 181: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) 181: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) 181: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) @@ -53821,7 +50633,7 @@ 181: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) 181: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) 181: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) 181: electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) 181: 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) @@ -53845,141 +50657,15 @@ 181: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) 181: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) 181: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) 181: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) -183: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) -183: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) -183: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) -183: electro ( 0.117, -0.122, 0.045) ( 0.117, -0.122, 0.045) ( 0.00, 0.00, 0.00) -183: 7 ( -0.202, 0.557, -0.182) ( -0.197, 0.570, -0.158) ( 0.09, 0.68, 0.44) -183: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) -183: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) -183: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) -183: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) -183: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) -183: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) -183: electro ( 0.071, -0.184, 0.059) ( 0.071, -0.184, 0.059) ( 0.00, 0.00, 0.00) -183: 8 ( -1.891, -0.177, -0.173) ( -1.886, -0.165, -0.154) ( 0.25, 0.22, 0.33) -183: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) -183: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) -183: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) -183: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) -183: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) -183: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) -183: electro ( 0.618, 0.057, 0.050) ( 0.618, 0.057, 0.050) ( 0.00, 0.00, 0.00) -183: 9 ( -0.774, -1.950, -0.631) ( -0.746, -1.983, -0.746) ( 2.17, 1.69, 7.26) -183: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) -183: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) -183: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) -183: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) -183: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) -183: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) -183: electro ( 0.281, 0.705, 0.237) ( 0.281, 0.705, 0.237) ( 0.00, 0.00, 0.00) -183: 10 ( -0.880, -1.134, 0.021) ( -0.875, -1.120, 0.038) ( 0.42, 1.22, 0.04) -183: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) -183: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) -183: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) -183: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) -183: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) -183: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) -183: electro ( 0.267, 0.365, -0.016) ( 0.267, 0.365, -0.016) ( 0.00, 0.00, 0.00) -183: 11 ( -0.274, -0.454, -0.157) ( -0.317, -0.358, -0.074) ( 1.19, 4.38, 1.30) -183: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) -183: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) -183: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) -183: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) -183: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) -183: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) -183: electro ( 0.115, 0.097, 0.028) ( 0.115, 0.097, 0.028) ( 0.00, 0.00, 0.00) -183: 12 ( -0.438, 1.369, -0.101) ( -0.434, 1.364, -0.123) ( 0.17, 0.40, 0.22) -179: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) -179: electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) -179: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) -179: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) -179: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) -179: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) -179: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) -179: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) -179: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) -179: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) -179: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) -179: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) -179: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) -179: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) -179: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 26 # gradients -179: ok 27 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) -179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) -179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) -179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) -179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) -179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) -179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) -179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) -179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) -179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) -179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) -179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 181: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) 181: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) 181: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) 181: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) 181: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) 181: electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) 181: 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) @@ -53995,7 +50681,7 @@ 181: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) 181: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) 181: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) 181: electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) 181: ok 24 # gradients @@ -54007,185 +50693,53 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) -179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) -179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) -179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) -179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) -179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +179: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) +179: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) +179: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) +179: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) +179: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) +179: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) +179: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) -179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) -179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) -179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) -179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) -179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) -183: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) -183: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) -183: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) -183: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) -183: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) -183: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) -183: electro ( 0.146, -0.445, 0.041) ( 0.146, -0.445, 0.041) ( 0.00, 0.00, 0.00) -183: 13 ( 1.701, 2.579, -0.525) ( 1.727, 2.539, -0.665) ( 1.54, 1.55, 7.37) -183: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) -183: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) -183: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) -183: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) -183: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) -183: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) -183: electro ( -0.611, -0.821, 0.209) ( -0.611, -0.821, 0.209) ( 0.00, 0.00, 0.00) -183: 14 ( 0.986, 0.151, -0.043) ( 0.987, 0.154, -0.045) ( 0.11, 0.04, 0.01) -183: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) -183: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) -183: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) -183: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) -183: electro ( -0.330, -0.049, 0.015) ( -0.330, -0.049, 0.015) ( 0.00, 0.00, 0.00) -183: 15 ( -0.314, 0.296, 0.066) ( -0.314, 0.306, 0.088) ( 0.02, 0.27, 0.15) -183: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) -183: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) -183: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) -183: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) -183: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) -183: electro ( 0.133, -0.115, -0.022) ( 0.133, -0.115, -0.022) ( 0.00, 0.00, 0.00) -183: 16 ( 12.569, 0.466, 4.456) ( 12.606, 0.357, 4.669) ( 0.29, 5.06, 4.80) -183: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) -183: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) -183: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) -183: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) -183: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) -183: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) -183: electro ( -4.202, -0.115, -1.547) ( -4.202, -0.115, -1.547) ( 0.00, 0.00, 0.00) -183: 17 ( -0.127, -0.381, 0.161) ( -0.130, -0.361, 0.202) ( 0.04, 0.77, 0.67) -183: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) -183: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) -183: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) -183: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) -183: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) -179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) -179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) -179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) -179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) -179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) -179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) -179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) -179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) -179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) -179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) -179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) -179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) -179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) -179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) -179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) -179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) -179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) -179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) -179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) -179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) -179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) +179: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) +179: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) +179: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) +179: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) +179: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) -179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) -179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) +179: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) +179: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) +179: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) +179: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) +179: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) +179: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) +179: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) +179: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) +179: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 34 # gradients +179: ok 35 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 181: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) 181: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) 181: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) @@ -54230,262 +50784,50 @@ 181: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) 181: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) 181: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) -179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) -179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) +179: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) +179: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) +179: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) +179: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) +179: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) +179: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) +179: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) +179: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) +179: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) +179: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) +179: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) +179: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) +179: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) +179: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) +179: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) +179: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) +179: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) +179: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) +179: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) +179: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) +179: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) +179: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) +179: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) +179: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) +179: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) +179: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) +179: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) +179: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) +179: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) +179: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) +179: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) +179: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -183: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) -183: electro ( 0.029, 0.109, -0.034) ( 0.029, 0.109, -0.034) ( 0.00, 0.00, 0.00) -183: 18 ( 2.026, 0.720, -0.162) ( 2.029, 0.721, -0.163) ( 0.15, 0.06, 0.02) -183: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) -183: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) -183: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) -183: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) -183: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) -183: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) -183: electro ( -0.668, -0.244, 0.060) ( -0.668, -0.244, 0.060) ( 0.00, 0.00, 0.00) -183: 19 ( 2.870, 0.328, -1.984) ( 2.869, 0.381, -2.042) ( 0.04, 1.74, 2.90) -183: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) -183: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) -183: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) -183: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) -183: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) -183: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) -183: electro ( -0.953, -0.110, 0.686) ( -0.953, -0.110, 0.686) ( 0.00, 0.00, 0.00) -183: 20 ( 1.141, 5.323, -0.149) ( 1.157, 5.345, -0.248) ( 1.36, 0.42, 1.47) -183: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) -183: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) -183: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) -183: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) -183: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) -183: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) -183: electro ( -0.385, -1.779, 0.082) ( -0.385, -1.779, 0.082) ( 0.00, 0.00, 0.00) -183: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) -183: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) -183: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) -183: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) -183: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) -183: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) -183: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) -183: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) -183: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( -0.564, -2.361, -0.607) ( -0.559, -2.355, -0.601) ( 0.27, 0.24, 0.37) -183: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) -183: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) -183: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) -183: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) -183: electro ( 0.189, 0.752, 0.199) ( 0.189, 0.752, 0.199) ( 0.00, 0.00, 0.00) -183: 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) -183: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) -183: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) -183: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) -183: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( -2.189, 0.946, 0.748) ( -2.183, 0.951, 0.754) ( 0.26, 0.50, 0.41) -183: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) -183: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) -183: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) -183: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) -183: electro ( 0.752, -0.335, -0.274) ( 0.752, -0.335, -0.274) ( 0.00, 0.00, 0.00) -183: 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) -183: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) -183: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) -183: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) -183: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 (-12.122, -7.423, -2.247) (-12.117, -7.418, -2.244) ( 0.05, 0.07, 0.13) -183: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) -183: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) -183: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) -183: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) -183: electro ( 4.023, 2.503, 0.763) ( 4.023, 2.503, 0.763) ( 0.00, 0.00, 0.00) -183: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) -183: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) -183: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) -183: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) -183: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) -183: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) -183: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) -183: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) -183: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) -183: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) -183: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) -183: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) -183: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) -183: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) -183: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) -183: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) -183: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( 0.594, 0.396, 0.458) ( 0.597, 0.399, 0.458) ( 0.16, 0.09, 0.04) -183: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) -183: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) -183: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) -183: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) -183: electro ( -0.197, -0.138, -0.156) ( -0.197, -0.138, -0.156) ( 0.00, 0.00, 0.00) -183: 33 ( 11.993, -9.102, 3.831) ( 12.004, -9.096, 3.748) ( 0.09, 0.07, 2.16) -183: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) -183: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) -183: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) -183: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) -183: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) -183: electro ( -4.008, 3.016, -1.242) ( -4.008, 3.016, -1.242) ( 0.00, 0.00, 0.00) -183: 34 ( -0.062, -2.957, 1.492) ( -0.051, -2.954, 1.456) ( 0.07, 0.11, 2.40) -183: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) -183: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) -183: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) -183: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) -183: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) -183: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) -183: electro ( 0.027, 1.039, -0.487) ( 0.027, 1.039, -0.487) ( 0.00, 0.00, 0.00) -183: 35 ( -7.756, 8.365, -1.689) ( -7.753, 8.368, -1.689) ( 0.05, 0.03, 0.01) -183: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) -183: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) -183: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) -183: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) -183: electro ( 2.552, -2.816, 0.559) ( 2.552, -2.816, 0.559) ( 0.00, 0.00, 0.00) -183: 36 ( -0.111, 1.138, 0.003) ( -0.104, 1.142, 0.008) ( 0.07, 0.35, 0.00) -183: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) -183: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) -183: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) -183: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) -183: electro ( 0.045, -0.389, -0.005) ( 0.045, -0.389, -0.005) ( 0.00, 0.00, 0.00) -183: 37 ( -0.129, 0.971, 0.072) ( -0.124, 0.976, 0.078) ( 0.06, 0.47, 0.05) -183: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) -183: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) -183: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) -183: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) -183: electro ( 0.053, -0.310, -0.040) ( 0.053, -0.310, -0.040) ( 0.00, 0.00, 0.00) -183: 38 ( 0.456, -0.099, 0.104) ( 0.457, -0.097, 0.106) ( 0.05, 0.01, 0.02) -183: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) -183: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) -183: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) -183: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) -183: electro ( -0.156, 0.039, -0.036) ( -0.156, 0.039, -0.036) ( 0.00, 0.00, 0.00) -183: 39 ( 0.251, 0.090, -0.113) ( 0.254, 0.090, -0.111) ( 0.05, 0.01, 0.02) -183: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) -183: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) -183: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) -183: electro ( -0.085, -0.032, 0.042) ( -0.085, -0.032, 0.042) ( 0.00, 0.00, 0.00) -183: 40 ( -0.318, -0.258, -0.145) ( -0.317, -0.256, -0.144) ( 0.04, 0.05, 0.02) -183: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) -183: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) -183: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) -183: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) -183: electro ( 0.096, 0.073, 0.060) ( 0.096, 0.073, 0.060) ( 0.00, 0.00, 0.00) -183: 41 ( -0.173, 0.248, -0.228) ( -0.172, 0.248, -0.225) ( 0.01, 0.01, 0.08) -183: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) -183: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) -183: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) -183: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) -183: electro ( 0.059, -0.086, 0.083) ( 0.059, -0.086, 0.083) ( 0.00, 0.00, 0.00) -183: 42 ( -0.367, 0.133, 0.950) ( -0.366, 0.134, 0.953) ( 0.02, 0.01, 0.31) -183: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) -183: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) -183: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) -183: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) -183: electro ( 0.127, -0.042, -0.330) ( 0.127, -0.042, -0.330) ( 0.00, 0.00, 0.00) -183: ok 24 # gradients -183: ok 25 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- +179: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) +179: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) +179: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) +179: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) +179: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) +179: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) 181: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) 181: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) 181: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) @@ -54505,7 +50847,7 @@ 181: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) 181: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) 181: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) @@ -54519,7 +50861,7 @@ 181: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) 181: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) 181: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) 181: electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) 181: 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) @@ -54531,100 +50873,56 @@ 181: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) 181: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) 181: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) -183: 1 ( -0.279, -0.003, 0.123) ( -0.272, 0.001, 0.128) ( 0.21, 0.00, 0.06) -183: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) -183: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) -183: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) -183: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) -183: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) -183: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) -183: electro ( 0.124, -0.017, 0.043) ( 0.124, -0.017, 0.043) ( 0.00, 0.00, 0.00) -183: 2 ( 0.100, -0.168, -0.063) ( 0.104, -0.161, -0.045) ( 0.04, 0.12, 0.11) -183: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) -183: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) -183: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) -183: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) -183: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) -183: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) -183: electro ( -0.101, -0.072, 0.038) ( -0.101, -0.072, 0.038) ( 0.00, 0.00, 0.00) -183: 3 ( -1.433, 0.619, 0.080) ( -1.416, 0.635, -0.042) ( 1.17, 0.98, 0.97) -183: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) -183: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) -183: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) -183: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) -183: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) -183: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) -183: electro ( 0.441, -0.186, -0.007) ( 0.441, -0.186, -0.007) ( 0.00, 0.00, 0.00) -183: 4 ( 2.087, 0.080, -0.569) ( 2.064, 0.060, -0.243) ( 1.08, 0.16, 18.58) -183: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) -183: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) -183: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) -183: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) -183: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) -183: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) -183: electro ( -0.725, -0.061, 0.062) ( -0.725, -0.061, 0.062) ( 0.00, 0.00, 0.00) -183: 5 ( -2.687, -1.178, 0.039) ( -2.683, -1.173, 0.054) ( 0.13, 0.48, 0.06) -183: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) -183: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) -183: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) -183: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) -183: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) -183: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) -183: electro ( 0.873, 0.387, -0.055) ( 0.873, 0.387, -0.055) ( 0.00, 0.00, 0.00) -183: 6 ( 0.018, -0.397, 0.001) ( 0.029, -0.386, -0.079) ( 0.02, 0.42, 0.01) -183: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) -183: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) -183: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +179: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +179: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) +179: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) +179: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) +179: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) +179: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) +179: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) +179: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +179: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) +179: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) +179: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) +179: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) +179: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) +179: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) +179: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) +179: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) +179: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) +179: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) +179: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) +179: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) +179: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) +179: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) +179: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) +179: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) +179: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) +179: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) +179: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) +179: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) +179: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) +179: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) +179: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) +179: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) +179: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) +179: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) +179: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) +179: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) +179: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) +179: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) +179: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) 181: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) 181: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) 181: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) 181: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) @@ -54632,9 +50930,9 @@ 181: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) 181: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) 181: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) 181: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) 181: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) @@ -54642,7 +50940,7 @@ 181: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) 181: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) 181: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) @@ -54665,104 +50963,51 @@ 181: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) 181: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) 181: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) -179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) -179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) -179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) -179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) -179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) -179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) -179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) -179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) -179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) -179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) -179: ok 28 # gradients -179: ok 29 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) -183: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) -183: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) -183: electro ( 0.002, 0.077, 0.032) ( 0.002, 0.077, 0.032) ( 0.00, 0.00, 0.00) -183: 7 ( 3.021, 6.551, -0.598) ( 3.026, 6.556, -0.596) ( 0.16, 0.08, 0.15) -183: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) -183: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) -183: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) -183: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) -183: electro ( -1.008, -2.170, 0.172) ( -1.008, -2.170, 0.172) ( 0.00, 0.00, 0.00) -183: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) -183: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) -183: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) -183: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) -183: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) -183: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) -183: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) -183: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) -183: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 ( 0.125, -1.325, 0.049) ( 0.131, -1.320, 0.054) ( 0.07, 0.40, 0.03) -183: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) -183: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) -183: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) -183: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) -183: electro ( -0.066, 0.423, -0.077) ( -0.066, 0.423, -0.077) ( 0.00, 0.00, 0.00) -183: 11 ( 0.736, 2.170, -0.004) ( 0.752, 2.188, -0.139) ( 1.17, 0.84, 0.05) -183: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) -183: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) -183: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) -183: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) -183: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) -183: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) -183: electro ( -0.233, -0.725, -0.034) ( -0.233, -0.725, -0.034) ( 0.00, 0.00, 0.00) -183: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) +179: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) +179: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) +179: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) +179: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) +179: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) +179: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) +179: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) +179: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) +179: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) +179: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) +179: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) +179: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) +179: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) +179: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) +179: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) +179: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) +179: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) +179: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) +179: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) +179: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) +179: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) +179: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) +179: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) +179: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) +179: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) +179: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) +179: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) +179: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) +179: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) +179: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) +179: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) +179: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) +179: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) +179: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) +179: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) +179: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) +179: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) +179: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) +179: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) +179: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) +179: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) +179: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) +179: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) +179: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) +179: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) 181: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) 181: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) 181: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) @@ -54796,7 +51041,7 @@ 181: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) 181: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) 181: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) @@ -54807,139 +51052,50 @@ 181: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) 181: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) 181: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) -183: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) -183: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) -183: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) -183: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) -183: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) -183: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) -183: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) -183: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) -183: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) -183: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) -183: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) -183: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) -183: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) -183: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) -183: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) -183: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 16 ( 0.085, 0.267, 0.463) ( 0.090, 0.268, 0.460) ( 0.04, 0.03, 0.13) -183: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) -183: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) -183: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) -183: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) -183: electro ( -0.102, -0.148, -0.039) ( -0.102, -0.148, -0.039) ( 0.00, 0.00, 0.00) -183: 17 ( 0.030, -0.337, 0.354) ( 0.031, -0.333, 0.349) ( 0.00, 0.14, 0.18) -183: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) -183: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) -183: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) -183: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) -183: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) -183: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) -183: electro ( -0.067, 0.112, -0.048) ( -0.067, 0.112, -0.048) ( 0.00, 0.00, 0.00) -183: 18 ( 0.234, 1.955, -3.552) ( 0.255, 1.935, -3.562) ( 0.49, 1.01, 0.28) -183: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) -183: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) -183: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) -183: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) -183: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) -183: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) -183: electro ( -0.105, -0.663, 1.165) ( -0.105, -0.663, 1.165) ( 0.00, 0.00, 0.00) -183: 19 ( 0.354, 2.120, 0.056) ( 0.365, 2.131, 0.061) ( 0.39, 0.51, 0.03) -183: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) -183: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) -183: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) -183: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) -183: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) -183: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) -183: electro ( -0.137, -0.705, 0.098) ( -0.137, -0.705, 0.098) ( 0.00, 0.00, 0.00) -183: 20 ( -4.758, -2.921, 1.091) ( -4.871, -2.872, 1.165) ( 2.36, 1.67, 6.80) -183: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) -183: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) -183: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) -183: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) -183: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) -183: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) -183: electro ( 1.791, 1.160, -0.235) ( 1.791, 1.160, -0.235) ( 0.00, 0.00, 0.00) -183: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) -183: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) -183: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) -183: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( -1.234, 0.590, 0.291) ( -1.240, 0.580, 0.298) ( 0.44, 0.58, 0.20) -183: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) -183: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) -183: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) -183: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) -183: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) -183: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) -183: electro ( 0.348, -0.267, -0.229) ( 0.348, -0.267, -0.229) ( 0.00, 0.00, 0.00) -183: 23 ( -0.424, -0.244, -0.447) ( -0.417, -0.238, -0.440) ( 0.27, 0.14, 0.33) -183: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) -179: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) -179: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) -179: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) -179: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) -179: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) -179: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) -179: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) -179: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) -179: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) -179: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) -179: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) -179: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) -179: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) -179: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) -179: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) -179: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) -179: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) -179: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) -179: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) -179: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) -179: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) +179: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) +179: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) +179: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) +179: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) +179: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) +179: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) +179: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) +179: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) +179: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) +179: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) +179: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) +179: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) +179: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) +179: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) -179: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) -179: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) -179: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) -179: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) -179: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) -179: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) -179: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) -179: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) -179: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) -179: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) -179: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) +179: 20 ( -7.022, 36.733, -5.283) ( -6.843, 36.719, -5.733) ( 2.56, 0.04, 8.53) +179: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) +179: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) +179: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) +179: torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) +179: oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) +179: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) +179: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) +179: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) +179: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) +179: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) +179: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) +179: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) +179: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) +179: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) +179: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) +179: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) +179: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) +179: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) +179: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) +179: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) +179: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) +179: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) +179: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) +179: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) +179: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) 181: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) 181: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) 181: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) @@ -54985,141 +51141,53 @@ 181: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) 181: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) -183: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) -183: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) -183: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) -183: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) -183: electro ( 0.030, 0.005, 0.311) ( 0.030, 0.005, 0.311) ( 0.00, 0.00, 0.00) -183: 24 ( 0.157, -0.217, -0.233) ( 0.172, -0.201, -0.226) ( 0.23, 0.34, 0.16) -183: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) -183: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) -183: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) -183: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) -183: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) -183: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) -183: electro ( -0.046, 0.030, -0.098) ( -0.046, 0.030, -0.098) ( 0.00, 0.00, 0.00) -183: 25 ( 0.454, 0.055, 0.715) ( 0.438, 0.032, 0.721) ( 0.74, 0.13, 0.46) -183: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) -183: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) -183: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) -183: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) -183: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) -183: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) -183: electro ( -0.098, 0.053, -0.044) ( -0.098, 0.053, -0.044) ( 0.00, 0.00, 0.00) -183: 26 ( 0.502, -0.688, -0.363) ( 0.560, -0.616, -0.355) ( 2.88, 4.96, 0.30) -183: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) -183: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) -183: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) -183: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) -183: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) -183: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) -183: electro ( -0.139, 0.290, 0.046) ( -0.139, 0.290, 0.046) ( 0.00, 0.00, 0.00) -183: 27 ( 1.281, -0.843, 0.502) ( 1.283, -0.843, 0.504) ( 0.11, 0.06, 0.10) -183: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) -183: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) -183: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) -183: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) -183: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) -183: electro ( -0.532, 0.139, -0.121) ( -0.532, 0.139, -0.121) ( 0.00, 0.00, 0.00) -183: 28 ( 0.659, 0.029, -0.865) ( 0.660, 0.029, -0.863) ( 0.05, 0.00, 0.16) -183: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) -183: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) -183: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) -183: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) -183: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) -179: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) -179: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) -179: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) -179: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) -179: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) -179: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) -179: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) -179: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) -179: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) -179: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) -179: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) -179: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) -179: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) -179: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) -179: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) -179: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) -179: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) -179: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) -179: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) -179: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) -179: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) -179: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) -179: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) -179: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) -179: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) -179: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) -179: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) -179: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) -179: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) -179: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) -179: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) -179: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) -179: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) -179: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) -179: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) -179: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) -179: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) -179: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) -179: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) -179: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) -179: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) -179: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) -179: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) -179: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) -179: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) -179: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) -179: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) -179: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) -179: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) -179: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) -179: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) -179: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) -179: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) -179: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) -179: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) -179: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) -179: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) -179: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) -179: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) -179: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) -179: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) -179: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) -179: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) -179: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) -179: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) -179: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) -179: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) -179: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) -179: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) -179: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) -179: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) -179: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) -179: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) -179: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) -179: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) -179: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) -179: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) -179: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) -179: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) -179: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) -179: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) +179: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) +179: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) +179: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) +179: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) +179: electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) +179: 24 (-10.794, 46.348, -6.929) (-10.714, 46.344, -7.100) ( 0.74, 0.01, 2.47) +179: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) +179: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) +179: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) +179: torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) +179: oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) +179: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) +179: electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) +179: 25 ( 3.373, -52.861, 6.703) ( 3.261, -52.831, 7.013) ( 3.32, 0.06, 4.61) +179: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) +179: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) +179: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) +179: torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) +179: oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) +179: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) +179: electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) +179: 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) +179: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) +179: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) +179: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) +179: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) +179: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) +179: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) +179: electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) +179: 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) +179: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) +179: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) +179: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) +179: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) +179: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) +179: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) +179: electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) +179: 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) +179: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) +179: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) +179: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) +179: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) +179: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) +179: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) +18: 126 +17: /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr 181: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) 181: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) 181: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) @@ -55165,95 +51233,75 @@ 181: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) 181: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) 181: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) -179: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) -179: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) -179: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) -179: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) -179: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) -179: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) -179: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) -179: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) -179: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) -179: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) -179: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) -179: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) -179: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) -179: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) -179: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) -179: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) -179: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) -179: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) -179: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) -179: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) -179: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) -179: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) -179: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) -179: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) +82: terminate called after throwing an instance of 'std::length_error' +82: what(): basic_string::_M_create +176/229 Test #82: test_regressions_1 ...............Subprocess aborted***Exception: 887.36 sec +terminate called after throwing an instance of 'std::length_error' + what(): basic_string::_M_create + +test 182 + Start 182: test_ffmmff94_4 + +182: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "4" +182: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +182: Environment variables: +182: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +182: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +182: Test timeout computed to be: 1500 +179: electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) +179: 29 ( 12.404, 3.421, 4.782) ( 12.393, 3.426, 4.831) ( 0.09, 0.14, 1.01) +179: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) +179: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) +179: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) +179: torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) +179: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) +179: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) +179: electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) +179: 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) +179: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) +179: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) +179: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) +179: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) +179: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) +179: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) +179: electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) +179: 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) +179: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) +179: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) +179: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) +179: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) +179: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) +179: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) +179: electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) +179: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) +179: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) +179: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) +179: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) +179: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) +179: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) +179: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) +179: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) +179: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) +179: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) -179: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) -179: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) -179: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) -179: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) -179: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) -179: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) -179: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) -179: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) -179: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) -179: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) -179: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) -179: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) -179: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) -179: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) -179: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) -179: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) -179: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) -179: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) -179: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) -179: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) -179: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) -179: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) -179: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) -179: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) -179: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) -179: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) -179: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) -179: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) -179: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) -179: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) -179: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) -179: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) -179: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) +179: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) +179: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) +179: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) +179: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) +182: # Testing MMFF94 Force Field... +182: ok 1 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : cudpas.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- 181: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) @@ -55263,7 +51311,7 @@ 181: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) 181: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) 181: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) @@ -55273,7 +51321,7 @@ 181: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) 181: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) 181: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) @@ -55281,7 +51329,7 @@ 181: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: ok 26 # gradients 181: ok 27 # energy 181: ---------------------------------------------------------------------------------------- @@ -55291,51 +51339,94 @@ 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- -183: electro ( -0.166, 0.148, 0.264) ( -0.166, 0.148, 0.264) ( 0.00, 0.00, 0.00) -183: 29 ( 0.611, 0.630, 0.735) ( 0.594, 0.607, 0.737) ( 1.08, 1.46, 0.11) -183: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) -183: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) -183: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) -183: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) -183: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) -183: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) -183: electro ( -0.075, -0.024, -0.223) ( -0.075, -0.024, -0.223) ( 0.00, 0.00, 0.00) -183: 30 ( -0.397, -0.419, 0.691) ( -0.398, -0.421, 0.695) ( 0.06, 0.10, 0.25) -183: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) -183: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) -183: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) -183: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) -183: electro ( 0.003, -0.015, -0.276) ( 0.003, -0.015, -0.276) ( 0.00, 0.00, 0.00) -183: 31 ( -0.704, 0.375, 0.383) ( -0.707, 0.370, 0.384) ( 0.17, 0.17, 0.04) -183: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) -183: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) -183: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) -183: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) -183: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) -183: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) -183: electro ( 0.170, -0.118, -0.094) ( 0.170, -0.118, -0.094) ( 0.00, 0.00, 0.00) -183: 32 ( 1.630, -4.947, 2.895) ( 1.690, -4.961, 2.864) ( 3.68, 0.29, 1.07) -183: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) -183: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) -183: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) -183: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) -183: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) -183: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) -183: electro ( -0.685, 1.480, -0.981) ( -0.685, 1.480, -0.981) ( 0.00, 0.00, 0.00) -183: 33 ( 0.265, -3.628, 2.174) ( 0.299, -3.635, 2.159) ( 0.90, 0.18, 0.67) -183: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) -183: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) -183: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) -183: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) -183: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) -183: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) -183: electro ( -0.069, 1.237, -0.752) ( -0.069, 1.237, -0.752) ( 0.00, 0.00, 0.00) -183: 34 ( -1.330, 1.205, -3.164) ( -1.324, 1.210, -3.159) ( 0.46, 0.42, 0.18) -183: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) -183: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) -183: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) +179: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) +179: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) +179: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) +179: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) +179: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) +179: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) +179: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) +179: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) +179: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) +179: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) +179: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) +179: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) +179: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) +179: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) +179: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) +179: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) +179: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) +179: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) +179: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) +179: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) +179: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) +182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) +182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) +182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) +182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) +182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) +182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) +182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) +182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) +182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) +182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) +182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) +182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) +182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) +182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) +182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) +182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) +182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) +182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) +182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) +182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) +182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) +182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) +182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) +182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) +182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) +182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) +182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) +182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) +182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) +182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) +182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) +182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) +182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) +182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) +182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) +182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) +182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) +182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) +182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) +182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) +182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) +182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) +182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) @@ -55380,6 +51471,96 @@ 181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) +179: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) +179: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) +179: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) +179: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) +179: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) +179: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) +179: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) +179: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) +179: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) +179: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) +179: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) +179: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) +179: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) +179: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) +179: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) +179: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) +179: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) +179: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) +179: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) +179: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) +179: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) +179: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) +179: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) +179: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) +179: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) +182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) +182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) +182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) +182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) +182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) +182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) +182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) +182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) +182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) +182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) +182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) +182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) +182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) +182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) +182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) +182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) +182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) +182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) +182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) +182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) +182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) +182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) +182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) +182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) +182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) +182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) +182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) +182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) +182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) +182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) +182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) +182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) +182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) +182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) +182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) +182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) +182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) +182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) +182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) +182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) +182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) +182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) +182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) @@ -55425,226 +51606,51 @@ 181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) -179: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) -179: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) -179: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) -179: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) -179: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) -179: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) -179: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) -179: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) -179: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) -179: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) -179: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) -179: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) -179: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) -179: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) -179: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) -179: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) -179: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) -179: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) -179: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) -179: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) -179: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) -179: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) -179: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) -179: ok 30 # gradients -179: ok 31 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -179: 1 ( -0.056, -0.051, 0.261) ( -0.002, 0.035, 0.079) ( 0.30, 0.44, 4.74) -179: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) -179: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) -179: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) -179: torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) -179: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) -179: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) -179: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) -179: 2 ( 0.014, 0.361, -0.764) ( -0.121, 0.105, -0.143) ( 0.18, 9.21, 47.41) -179: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) -179: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) -179: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) -179: torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) -179: oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) -179: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) -179: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) -179: 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) -179: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) -179: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) -179: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) -179: torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) +179: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) +179: electro ( -2.535, 0.041, 0.419) ( -2.535, 0.041, 0.419) ( 0.00, 0.00, 0.00) +179: 46 ( -0.787, 8.785, 2.088) ( -0.787, 8.791, 2.076) ( 0.06, 0.07, 0.60) +179: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) +179: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) +179: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) +179: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) +179: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) +179: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) +179: electro ( 0.216, -0.076, -0.108) ( 0.216, -0.076, -0.108) ( 0.00, 0.00, 0.00) +179: 47 ( 3.539, -5.729, -2.999) ( 3.540, -5.736, -2.962) ( 0.03, 0.12, 1.22) +179: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) +179: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) +179: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) +179: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) +179: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) +179: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) +179: electro ( 0.548, 2.584, -0.118) ( 0.548, 2.584, -0.118) ( 0.00, 0.00, 0.00) +179: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) +179: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) +179: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) +179: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) +179: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) -179: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) -179: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) -179: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) -179: torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) +179: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) +179: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) +179: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) +179: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) +179: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) +179: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) -179: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) -179: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) -179: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) -179: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) +179: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) +179: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) +179: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) +179: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) +179: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 ( -0.046, -0.324, 0.524) ( 0.044, -0.163, 0.161) ( 0.41, 5.19, 19.00) -179: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) -179: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) -179: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) -179: torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) -179: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) -179: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) -179: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) -179: 7 ( 0.163, 0.254, -0.307) ( 0.096, 0.140, -0.063) ( 1.10, 2.91, 7.49) -179: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) -179: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) -179: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) -179: torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) -179: oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) -179: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) -179: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) -179: 8 ( -0.072, -0.167, 0.304) ( -0.035, -0.084, 0.148) ( 0.26, 1.38, 4.74) -179: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) -179: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) -179: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) -179: torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) -179: oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) -179: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) -179: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) -179: 9 ( -0.704, -0.671, -0.056) ( 0.394, 0.371, 0.139) (77.26, 69.84, 1.09) -179: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) -179: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) -179: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) -179: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) -179: oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) -179: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) -179: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) -179: 10 ( -0.145, 0.204, 0.151) ( -0.062, 0.014, -0.015) ( 1.21, 3.88, 2.49) -179: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) -179: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) -179: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) -179: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) -179: oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) -179: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) -179: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) -179: 11 ( -0.193, -2.395, -0.387) ( 0.210, -0.194, 0.018) ( 7.77, 91.89, 15.69) -179: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) -179: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) -179: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) -179: torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) -179: oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) -179: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) -179: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) -179: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) -183: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) -183: electro ( 0.573, -0.371, 1.082) ( 0.573, -0.371, 1.082) ( 0.00, 0.00, 0.00) -183: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) -183: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) -183: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) -183: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) -183: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) -183: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) -183: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) -183: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) -183: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) -183: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) -183: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) -183: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) -183: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 26 # gradients -183: ok 27 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) -183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) -183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) -183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) -183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) -183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) -183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) -183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) -183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) -183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) -183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) -183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) +179: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) +179: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) 181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) @@ -55690,185 +51696,131 @@ 181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) -183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) -183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) -183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) -183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) -183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) -183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) -183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) -183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) -183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) -183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) -183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) -183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) -183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) -183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) -183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) -183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) -183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) -183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) -183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) -183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) -183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) -183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) -183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) -183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) -183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) -183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) -183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) -183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) -183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) -183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) -183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) -183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) -183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) -183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) +182: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) +182: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) +182: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) +182: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) +182: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) +182: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) +182: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) +182: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) +182: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) +182: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) +182: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) +182: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) +182: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) +182: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) +182: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) +182: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) +182: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) +182: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) +182: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) +182: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) +182: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) +182: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) +182: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) +182: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) +182: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) +182: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) +182: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) +182: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) +182: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) +182: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) +182: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) +182: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) +182: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) +182: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) +182: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) +182: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) +182: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) +182: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) +182: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) +182: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) +182: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) +182: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) +182: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +83: terminate called after throwing an instance of 'std::length_error' +83: what(): basic_string::_M_create +182: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) +182: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) +182: ok 2 # gradients +182: ok 3 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : fadvub.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +177/229 Test #83: test_regressions_221 .............Subprocess aborted***Exception: 912.06 sec +terminate called after throwing an instance of 'std::length_error' + what(): basic_string::_M_create + +test 183 + Start 183: test_ffmmff94_5 + +183: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "5" +183: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +183: Environment variables: +183: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +183: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +183: Test timeout computed to be: 1500 +183: # Testing MMFF94 Force Field... +183: ok 1 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +179: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) +179: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) +179: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) +179: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) +179: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) +179: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) +179: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 53 ( 15.230, -4.611, 1.878) ( 15.245, -4.609, 1.844) ( 0.09, 0.04, 1.78) +179: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) +179: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) +179: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) +179: torsion ( 0.654, -0.156, -1.664) ( 0.654, -0.156, -1.664) ( 0.00, 0.00, 0.01) +179: oop ( -0.122, 0.029, 0.309) ( -0.108, 0.026, 0.275) ( 0.16, 0.01, 1.04) +179: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) +179: electro ( 2.690, 5.376, -3.118) ( 2.690, 5.375, -3.118) ( 0.00, 0.00, 0.00) +179: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) +179: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) +179: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) +179: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) +179: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) +179: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) +179: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) +179: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) +179: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) +179: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) +179: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) +179: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) 181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) @@ -55913,149 +51865,138 @@ 181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) -183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) -183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) -183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) -183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) -183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) -183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) -183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) -183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) -183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) -183: ok 28 # gradients -183: ok 29 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -179: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) -179: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) -179: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) -179: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) +182: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) +182: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) +182: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) +182: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) +182: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) +182: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) +182: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) +182: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) +182: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) +182: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) +182: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) +182: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) +182: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) +182: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) +182: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) +182: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) +182: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) +182: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) +182: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) +182: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) +182: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) +182: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) +182: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) +182: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) +182: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) +182: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) +182: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) +182: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) +182: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) +182: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) +182: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) +182: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) +182: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) +182: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) +183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) +183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) +183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) +183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) +183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) +183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) +183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) +183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) +183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) +183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) +183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) +183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) +179: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) +179: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) +179: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) +179: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) +179: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) -179: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) -179: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) -179: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) -179: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) +179: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) +179: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) +179: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) +179: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) +179: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) -179: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) -179: 14 ( 3.917, 5.394, 1.410) ( -0.341, 0.047, -0.005) (108.71, 99.13, 100.32) -179: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) -179: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) -179: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) -179: torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) -179: oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) -179: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) -179: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) -179: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) -179: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) -179: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) -179: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) -179: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) +179: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) +179: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) +179: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) +179: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) +179: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) +179: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 16 ( -2.750, -3.359, -1.104) ( -0.093, -0.188, -0.129) (96.60, 94.39, 88.36) -179: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) -179: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) -179: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) -179: torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) -179: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) -179: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) -179: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) -179: 17 ( 0.022, -0.029, -0.074) ( 0.027, -0.025, -0.069) ( 0.01, 0.01, 0.03) -179: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) -179: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) -179: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) -179: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) +179: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) +179: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) +179: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) +179: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) +179: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) +179: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) +179: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) +179: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) +179: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) +179: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) 181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) @@ -56085,7 +52026,7 @@ 181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) 181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) 181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) @@ -56099,3140 +52040,68 @@ 181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) 181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) 181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -179: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) -179: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) -179: 18 ( -0.527, 0.717, 0.247) ( -0.131, -0.014, -0.098) (20.83, 52.36, 8.52) -179: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) -179: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) -179: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) -179: torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) -179: oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) -179: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) -179: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) -179: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) -179: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) -179: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) -179: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) -179: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) +182: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) +182: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) +182: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) +182: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) +182: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) +182: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) +182: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) +182: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) +182: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) +182: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) +182: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) +182: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) +182: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) +182: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) +182: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) +182: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) +182: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) +182: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) +182: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) +182: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) +182: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) +182: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) +182: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) +182: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) +182: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) +182: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) +182: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) +182: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) +182: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) +182: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) +182: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) +182: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) +182: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) +182: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) +182: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) +182: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) +182: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) +182: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) +179: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) +179: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) +179: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) -179: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) -179: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) -179: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) -179: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 ( 1.073, 0.070, -0.862) ( 0.111, -0.108, -0.067) (89.62, 1.25, 68.53) -179: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) -179: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) -179: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) -179: torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) -179: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) -179: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) -179: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) -179: 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) -179: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) -179: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) -179: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) -179: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) +179: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) +179: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) +179: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) +179: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) +179: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) -179: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) -183: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) -183: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) -183: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) -183: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) -183: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) -183: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) -183: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) -183: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) -183: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( -1.269, 40.025, -47.383) ( -1.404, 39.151, -47.725) (10.68, 2.19, 0.72) -183: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) -183: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) -183: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) -183: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) -183: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) -183: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) -183: electro ( -0.106, 0.085, -0.093) ( -0.106, 0.085, -0.093) ( 0.00, 0.00, 0.00) -183: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) -183: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) -183: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) -183: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) -183: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 (-38.552, -131.229, -55.358) (-37.756, -128.992, -53.392) ( 2.07, 1.70, 3.55) -183: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) -183: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) -183: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) -183: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) -183: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) -183: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) -183: electro ( 0.094, -0.124, 0.056) ( 0.094, -0.124, 0.056) ( 0.00, 0.00, 0.00) -183: 6 ( 59.731, 60.969, 24.972) ( 58.945, 59.687, 24.144) ( 1.32, 2.10, 3.32) -183: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) -183: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) -183: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) -183: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) -183: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) -183: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) -183: electro ( -0.073, -0.171, 0.058) ( -0.073, -0.171, 0.058) ( 0.00, 0.00, 0.00) -183: 7 (-98.469, -30.215, 3.140) (-97.137, -30.467, 3.742) ( 1.35, 0.83, 19.15) -183: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) -183: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) -183: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) -183: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) -183: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) -183: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) -183: electro ( -0.162, 0.025, -0.053) ( -0.162, 0.025, -0.053) ( 0.00, 0.00, 0.00) -183: 8 ( 43.352, -30.505, 99.229) ( 42.057, -30.082, 96.879) ( 2.99, 1.39, 2.37) -183: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) -183: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) -183: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) -183: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) -183: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) -183: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) -183: electro ( -0.389, 0.454, -0.382) ( -0.389, 0.454, -0.382) ( 0.00, 0.00, 0.00) -183: 9 ( 32.784, 53.653, -118.720) ( 32.158, 52.563, -117.998) ( 1.91, 2.03, 0.61) -183: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) -183: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) -183: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) -183: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) -183: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) -183: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) -183: electro ( -0.068, 0.155, -0.235) ( -0.068, 0.155, -0.235) ( 0.00, 0.00, 0.00) -183: 10 ( -2.856, -19.715, 132.354) ( -2.826, -20.000, 130.748) ( 1.05, 1.45, 1.21) -183: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) -183: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) -183: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) -183: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) -183: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) -183: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) -183: electro ( 0.145, -0.076, -0.098) ( 0.145, -0.076, -0.098) ( 0.00, 0.00, 0.00) -183: 11 ( 47.621, -23.666, -61.746) ( 37.332, -24.369, -53.148) (21.61, 2.97, 13.92) -183: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) -183: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) -183: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) -183: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) -183: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) -183: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) -183: electro ( 0.012, 0.244, -0.569) ( 0.012, 0.244, -0.569) ( 0.00, 0.00, 0.00) -183: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) -183: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) -183: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) -183: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) -183: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 (-44.134, -77.724, 137.267) (-23.402, -75.683, 122.411) (46.97, 2.63, 10.82) -183: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) -183: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) -183: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) -183: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) -183: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) -183: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) -183: electro ( -0.142, -0.047, -0.416) ( -0.142, -0.047, -0.416) ( 0.00, 0.00, 0.00) -183: 14 (-74.159, -4.011, -45.310) (-74.368, -3.653, -44.962) ( 0.28, 8.92, 0.77) -183: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) -183: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) -183: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) -183: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) -183: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) -183: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) -183: electro ( 0.122, -0.447, 0.515) ( 0.122, -0.447, 0.515) ( 0.00, 0.00, 0.00) -183: 15 ( 72.737, 109.579, -59.037) ( 62.796, 108.005, -52.228) (13.67, 1.44, 11.53) -183: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) -183: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) -183: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) -183: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) -183: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) -183: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) -183: electro ( -1.174, -2.174, 0.579) ( -1.174, -2.174, 0.579) ( 0.00, 0.00, 0.00) -183: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) -183: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) -183: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) -183: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) -183: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) -183: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) -183: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) -183: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) -183: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -179: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) -179: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) -179: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) -179: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) -179: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) -179: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) -179: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) -179: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) -179: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) -179: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) -179: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) -179: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) -179: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) -179: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) -179: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) -179: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) -179: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) -179: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) -179: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) -179: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) -179: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) -179: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) -179: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) -179: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) -179: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) -179: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) -183: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) -183: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) -183: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) -183: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) -183: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) -183: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) -183: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) -183: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) -183: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) -183: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) -183: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) -183: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) -183: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) -183: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) -183: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) -183: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) -183: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) -183: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) -183: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) -183: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) -183: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) -181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) -181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) -181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) -181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) -181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) -181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) -181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) -181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) -181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) -181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) -181: ok 28 # gradients -181: ok 29 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) -179: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) -179: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) -179: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) -179: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) -179: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) -179: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) -179: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) -179: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) -179: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) -179: 31 ( -0.560, 0.014, 0.551) ( -0.085, 0.116, 0.170) (26.59, 0.14, 20.99) -179: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) -179: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) -179: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) -179: torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) -179: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) -179: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) -179: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) -179: ok 32 # gradients -179: ok 33 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -183: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) -183: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) -183: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) -183: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) -183: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) -183: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) -183: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( -2.164, 11.131, -4.375) ( -2.098, 11.194, -4.198) ( 3.06, 0.57, 4.03) -183: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) -183: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) -183: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) -183: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) -183: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) -183: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) -183: electro ( 0.006, 0.097, -0.061) ( 0.006, 0.097, -0.061) ( 0.00, 0.00, 0.00) -183: 26 ( 7.727, -9.491, -15.626) ( 7.376, -9.247, -15.019) ( 4.55, 2.57, 3.89) -183: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) -183: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) -183: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) -183: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) -183: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) -183: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) -183: electro ( 0.179, 0.059, 0.214) ( 0.179, 0.059, 0.214) ( 0.00, 0.00, 0.00) -183: 27 (-10.244, -1.168, -0.252) ( -9.709, -0.459, -0.350) ( 5.21, 60.69, 2.46) -183: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) -183: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) -183: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) -183: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) -183: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) -183: electro ( 0.238, 0.061, 0.396) ( 0.238, 0.061, 0.396) ( 0.00, 0.00, 0.00) -183: 28 (-35.334, 35.042, -12.778) (-35.136, 35.088, -12.476) ( 0.56, 0.13, 2.36) -183: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) -183: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) -183: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) -183: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) -183: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) -183: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) -181: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) -181: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) -181: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) -181: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) -181: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) -181: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) -181: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) -181: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) -181: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) -181: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) -181: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) -181: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) -181: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) -181: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) -181: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) -181: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) -181: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) -181: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) -181: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) -181: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) -181: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) -181: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) -181: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) -181: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) -181: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) -181: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) -181: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) -181: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) -181: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) -181: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) -181: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) -181: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) -183: electro ( -0.118, 0.025, 0.007) ( -0.118, 0.025, 0.007) ( 0.00, 0.00, 0.00) -183: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) -183: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) -183: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) -183: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) -183: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) -183: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) -183: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) -183: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) -183: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) -183: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) -183: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) -183: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) -183: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) -183: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) -183: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) -183: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) -183: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 ( 15.026, -20.398, -24.613) ( 15.025, -20.394, -24.614) ( 0.01, 0.02, 0.00) -183: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) -183: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) -183: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) -183: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) -183: electro ( 1.436, 1.834, 0.082) ( 1.436, 1.834, 0.082) ( 0.00, 0.00, 0.00) -183: ok 30 # gradients -183: ok 31 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -179: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) -179: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) -179: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) -179: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -179: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) -179: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) -179: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) -179: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) -179: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) -179: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) -179: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) -179: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) -179: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) -179: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) -179: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) -179: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) -179: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) -179: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) -179: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) -179: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) -179: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) -179: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) -179: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) -179: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) -179: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) -179: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) -179: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) -179: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) -179: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) -179: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) -179: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) -179: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) -179: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) -179: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) -179: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) -179: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) -179: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) -179: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) -179: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) -183: 1 ( 0.503, 0.593, 0.614) ( 0.557, 0.679, 0.432) ( 2.71, 5.12, 11.17) -183: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) -183: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) -183: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) -183: torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) -183: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) -183: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) -183: electro ( -0.186, -0.215, -0.118) ( -0.186, -0.215, -0.118) ( 0.00, 0.00, 0.00) -183: 2 ( 0.433, 1.527, -2.187) ( 0.299, 1.272, -1.566) ( 5.83, 16.72, 28.38) -183: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) -183: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) -183: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) -183: torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) -183: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) -183: electro ( -0.140, -0.389, 0.474) ( -0.140, -0.389, 0.474) ( 0.00, 0.00, 0.00) -183: 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) -183: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) -183: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) -183: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) -183: torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) -183: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) -183: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) -183: torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) -183: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) -183: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) -183: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) -183: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 6 ( -1.261, -10.162, -2.054) ( -1.171, -10.002, -2.417) ( 7.10, 1.58, 17.66) -183: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) -183: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) -183: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) -183: torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) -183: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) -183: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) -183: electro ( 0.405, 3.280, 0.859) ( 0.405, 3.280, 0.859) ( 0.00, 0.00, 0.00) -183: 7 ( 8.086, -2.297, 5.227) ( 8.018, -2.411, 5.470) ( 0.83, 4.98, 4.67) -183: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) -183: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) -183: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) -183: torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) -183: oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) -183: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) -183: electro ( -2.641, 0.850, -1.845) ( -2.641, 0.850, -1.845) ( 0.00, 0.00, 0.00) -183: 8 ( -1.549, 2.804, 0.093) ( -1.512, 2.887, -0.063) ( 2.38, 2.95, 1.44) -183: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) -183: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) -183: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) -183: torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) -183: oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) -183: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) -183: electro ( 0.492, -0.990, 0.070) ( 0.492, -0.990, 0.070) ( 0.00, 0.00, 0.00) -183: 9 ( 2.604, 1.389, 2.014) ( 3.702, 2.430, 2.209) (42.15, 74.99, 9.68) -183: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) -183: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) -183: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) -183: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) -183: oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) -183: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) -183: electro ( -1.103, -0.686, -0.690) ( -1.103, -0.686, -0.690) ( 0.00, 0.00, 0.00) -183: 10 ( -1.066, 5.610, -2.893) ( -0.982, 5.420, -3.059) ( 7.81, 3.39, 5.71) -183: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) -183: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) -183: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) -183: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) -183: oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) -183: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) -183: electro ( 0.307, -1.802, 1.015) ( 0.307, -1.802, 1.015) ( 0.00, 0.00, 0.00) -183: 11 ( 1.808, -9.619, -1.369) ( 2.211, -7.418, -0.964) (22.27, 22.88, 29.59) -183: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) -183: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) -183: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) -183: torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) -183: oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) -183: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) -183: electro ( -0.667, 2.408, 0.327) ( -0.667, 2.408, 0.327) ( 0.00, 0.00, 0.00) -183: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) -181: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) -181: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) -181: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) -181: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) -181: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) -181: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) -181: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) -181: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) -181: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) -181: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) -181: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) -181: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) -181: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) -181: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) -181: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) -181: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) -181: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) -181: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) -181: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) -181: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) -181: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) -181: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) -181: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) -181: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) -181: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) -181: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) -181: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) -181: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) -181: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) -181: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) -181: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) -181: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) -181: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) -181: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) -181: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) -181: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) -181: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) -181: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) -181: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) -181: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) -181: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) -181: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) -181: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) -181: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) -179: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) -179: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) -179: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) -179: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) -179: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) -179: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) -179: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) -179: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) -179: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) -179: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) -179: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) -179: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) -179: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) -179: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) -179: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) -179: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) -179: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) -179: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) -179: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) -179: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) -179: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) -179: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) -179: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) -179: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) -179: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) -179: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) -179: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) -179: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) -179: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) -179: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) -179: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -179: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) -179: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) -179: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) -183: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) -183: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) -183: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) -183: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 ( 0.174, -1.208, -0.013) ( 0.176, -1.206, -0.012) ( 0.04, 0.16, 0.00) -183: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) -183: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) -183: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) -183: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) -183: electro ( -0.055, 0.391, -0.007) ( -0.055, 0.391, -0.007) ( 0.00, 0.00, 0.00) -183: 14 ( -1.151, 8.695, 3.501) ( -5.409, 3.347, 2.087) (369.90, 61.50, 40.40) -183: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) -183: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) -183: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) -183: torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) -183: oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) -183: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) -183: electro ( 1.689, -1.100, -0.697) ( 1.689, -1.100, -0.697) ( 0.00, 0.00, 0.00) -183: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) -183: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) -183: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) -183: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) -183: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 16 ( -7.534, -3.810, 1.039) ( -4.877, -0.640, 2.015) (35.26, 83.21, 93.87) -183: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) -183: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) -183: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) -183: torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) -183: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) -183: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) -183: electro ( 1.594, 0.150, -0.714) ( 1.594, 0.150, -0.714) ( 0.00, 0.00, 0.00) -183: 17 ( -0.036, 2.770, -1.504) ( -0.031, 2.774, -1.500) ( 0.02, 0.15, 0.30) -183: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) -183: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) -183: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) -183: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) -181: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) -181: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) -181: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) -181: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) -181: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) -181: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) -181: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) -181: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) -181: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) -181: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) -181: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) -181: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) -181: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) -181: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) -181: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) -181: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) -181: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) -181: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) -181: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) -181: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) -181: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) -181: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) -181: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) -181: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) -181: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) -181: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) -181: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) -181: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) -181: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) -181: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) -181: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) -181: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) -181: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) -181: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) -183: electro ( 0.019, -0.933, 0.477) ( 0.019, -0.933, 0.477) ( 0.00, 0.00, 0.00) -183: 18 ( 4.892, -0.985, 0.285) ( 5.287, -1.716, -0.060) ( 8.09, 71.97, 9.84) -183: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) -183: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) -183: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) -183: torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) -183: oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) -183: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) -183: electro ( -1.806, 0.567, -0.013) ( -1.806, 0.567, -0.013) ( 0.00, 0.00, 0.00) -183: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) -183: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) -183: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) -183: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) -183: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) -183: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) -183: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) -183: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) -183: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( 0.488, 0.737, -2.713) ( -0.474, 0.559, -1.918) (46.96, 13.13, 29.31) -183: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) -183: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) -183: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) -183: torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) -183: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) -183: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) -183: electro ( 0.195, -0.222, 0.617) ( 0.195, -0.222, 0.617) ( 0.00, 0.00, 0.00) -183: 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) -183: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) -183: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) -183: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) -183: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( -3.234, 0.160, 0.213) ( -3.041, 0.205, 0.050) ( 5.98, 0.73, 3.48) -183: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) -181: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) -181: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) -181: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) -181: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) -181: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) -181: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) -181: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) -181: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) -181: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) -181: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) -181: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) -181: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) -181: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) -181: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) -181: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) -181: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) -181: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) -181: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) -181: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) -181: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) -181: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) -181: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) -181: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) -181: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) -181: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) -181: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) -181: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) -181: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) -181: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) -181: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) -181: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) -181: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) -181: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) -181: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) -181: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) -181: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) -181: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) -181: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) -181: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) -181: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) -181: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) -181: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) -181: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) -181: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) -181: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) -181: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) -181: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) -181: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) -181: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) -181: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) -181: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) -181: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) -181: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) -181: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) -181: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) -181: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) -181: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) -181: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) -181: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) -181: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) -181: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) -181: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) -181: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) -181: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) -181: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) -181: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) -181: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) -181: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) -181: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) -181: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) -181: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) -181: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) -181: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) -181: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) -181: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) -181: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) -181: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) -181: ok 30 # gradients -181: ok 31 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -179: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) -179: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) -179: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) -179: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) -179: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -179: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) -179: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) -179: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) -179: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) -179: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) -179: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) -179: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) -179: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) -179: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) -179: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) -179: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) -179: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) -179: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) -179: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) -179: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) -179: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) -179: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) -179: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) -179: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) -179: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) -179: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) -179: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) -179: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) -179: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) -179: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) -179: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) -179: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) -179: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) -179: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) -179: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) -179: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) -181: 1 ( -0.255, -0.617, 1.068) ( -0.201, -0.530, 0.886) ( 1.38, 5.33, 17.03) -181: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) -181: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) -181: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) -181: torsion ( 0.468, -0.938, -1.518) ( 0.468, -0.938, -1.518) ( 0.00, 0.00, 0.00) -181: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) -181: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) -181: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) -181: 2 ( 0.399, 1.062, -2.385) ( 0.187, 0.693, -1.476) ( 8.42, 34.69, 38.11) -181: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) -181: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) -181: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) -181: torsion ( -0.041, 0.220, 0.015) ( -0.041, 0.220, 0.016) ( 0.00, 0.00, 0.00) -181: oop ( 1.254, 2.136, -5.164) ( 1.034, 1.760, -4.257) (17.50, 17.63, 17.56) -181: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) -181: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) -181: 3 ( 0.099, -0.104, -0.377) ( 0.100, -0.101, -0.376) ( 0.01, 0.03, 0.02) -181: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) -181: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) -181: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) -181: torsion ( -0.213, 0.132, 0.739) ( -0.213, 0.132, 0.739) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 ( 0.072, 0.361, -0.277) ( 0.073, 0.362, -0.276) ( 0.01, 0.05, 0.04) -181: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) -181: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) -181: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) -181: torsion ( 0.067, 0.385, -0.305) ( 0.067, 0.385, -0.305) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( -0.048, 0.159, 0.077) ( -0.047, 0.160, 0.080) ( 0.00, 0.01, 0.02) -181: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) -181: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) -181: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) -181: torsion ( -0.071, 0.501, 0.170) ( -0.071, 0.501, 0.170) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 6 ( -0.044, -0.320, 0.515) ( 0.046, -0.160, 0.153) ( 0.39, 5.13, 18.69) -181: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) -181: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) -181: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) -183: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) -183: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) -183: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) -183: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) -183: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) -183: electro ( 1.014, -0.057, -0.008) ( 1.014, -0.057, -0.008) ( 0.00, 0.00, 0.00) -183: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) -183: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) -183: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) -183: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) -183: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) -183: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) -183: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) -183: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) -183: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) -183: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) -183: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) -183: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) -183: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) -183: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) -183: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) -183: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) -183: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) -183: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) -183: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) -183: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) -179: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) -179: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) -179: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) -179: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) -179: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) -179: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) -179: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) -179: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) -179: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) -179: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) -179: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) -179: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) -179: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) -179: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) -179: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) -179: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -179: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) -179: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) -179: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) -179: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) -179: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) -179: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) -179: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) -179: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) -179: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) -179: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) -179: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) -179: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) -179: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) -179: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) -179: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) -179: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) -179: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) -179: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) -179: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) -183: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) -183: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) -183: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) -183: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( 7.205, 2.240, 7.247) ( 7.205, 2.245, 7.247) ( 0.01, 0.22, 0.01) -183: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) -183: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) -183: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) -183: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) -183: electro ( -2.405, -0.728, -2.400) ( -2.405, -0.728, -2.400) ( 0.00, 0.00, 0.00) -183: 31 (-10.418, 1.586, -7.406) ( -9.943, 1.689, -7.787) ( 4.56, 6.45, 5.14) -183: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) -183: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) -183: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) -183: torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) -183: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) -183: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) -183: electro ( 3.286, -0.524, 2.653) ( 3.286, -0.524, 2.653) ( 0.00, 0.00, 0.00) -183: ok 32 # gradients -183: ok 33 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -181: torsion ( 0.145, 0.220, -0.431) ( 0.145, 0.220, -0.431) ( 0.00, 0.00, 0.00) -181: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) -181: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) -181: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) -181: 7 ( -1.084, -2.080, 4.678) ( -0.929, -1.820, 4.094) (14.27, 12.52, 12.48) -181: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) -181: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) -181: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) -181: torsion ( -1.314, -1.588, 4.757) ( -1.314, -1.588, 4.757) ( 0.00, 0.00, 0.01) -181: oop ( -0.890, -1.592, 3.617) ( -0.742, -1.338, 3.031) (13.16, 15.96, 16.21) -181: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) -181: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) -181: 8 ( 0.362, 0.876, -1.744) ( 0.339, 0.818, -1.626) ( 0.81, 5.07, 6.74) -181: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) -181: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) -181: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) -181: torsion ( 0.185, 0.569, -1.322) ( 0.185, 0.569, -1.322) ( 0.00, 0.00, 0.01) -181: oop ( 0.183, 0.439, -0.858) ( 0.158, 0.378, -0.741) ( 0.46, 2.64, 10.05) -181: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) -181: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) -181: 9 ( -0.244, 0.022, -1.499) ( 0.767, 0.942, -1.037) (24.71, 1.98, 30.81) -181: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) -181: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) -181: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) -181: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) -181: oop ( -4.053, -4.498, -2.741) ( -3.047, -3.584, -2.283) (24.82, 20.32, 16.71) -181: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) -181: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) -181: 10 ( -2.185, -5.140, -3.398) ( -2.240, -4.992, -3.264) ( 2.50, 2.89, 3.97) -181: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) -181: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) -181: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) -181: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) -181: oop ( -0.874, -2.291, -1.521) ( -0.933, -2.145, -1.392) ( 5.17, 6.34, 8.45) -181: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) -181: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) -181: 11 ( 3.745, 17.929, 6.367) ( 4.378, 17.893, 6.474) (16.89, 0.20, 1.69) -181: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) -181: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) -181: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) -181: torsion ( 5.606, 14.261, -6.736) ( 5.606, 14.261, -6.736) ( 0.00, 0.00, 0.00) -181: oop ( -1.916, 3.215, 0.391) ( -1.291, 3.177, 0.494) (32.66, 1.18, 4.02) -181: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) -181: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) -181: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) -179: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) -179: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) -179: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) -179: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) -179: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) -179: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) -179: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) -179: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) -179: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) -179: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) -179: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) -179: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) -179: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) -179: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) -179: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) -179: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) -179: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) -179: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 34 # gradients -179: ok 35 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -181: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) -181: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) -181: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) -181: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) -181: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) -181: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) -181: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) -181: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) -181: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) -181: 14 ( 0.757, -0.748, 0.385) ( -3.436, -5.579, -1.228) (317.23, 361.26, 62.00) -181: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) -181: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) -181: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) -181: torsion ( -1.040, -7.523, 2.789) ( -1.040, -7.523, 2.789) ( 0.01, 0.00, 0.00) -181: oop ( 13.584, 16.275, 6.445) ( 9.386, 11.441, 4.821) (30.90, 29.70, 25.21) -181: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) -181: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) -181: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) -181: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) -181: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) -181: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) -181: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 16 ( -2.859, -3.548, -1.151) ( -0.202, -0.378, -0.176) (92.93, 89.34, 84.72) -181: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) -181: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) -181: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) -181: torsion ( 1.428, 2.859, 0.669) ( 1.428, 2.859, 0.669) ( 0.00, 0.00, 0.00) -181: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) -181: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) -181: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) -181: 17 ( 0.002, 0.044, -0.035) ( 0.007, 0.048, -0.031) ( 0.00, 0.02, 0.02) -181: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) -181: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) -181: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) -181: torsion ( -1.315, -0.128, -0.321) ( -1.315, -0.128, -0.321) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 1 ( 0.511, -0.096, -0.005) ( 0.520, -0.092, 0.001) ( 0.45, 0.03, 0.00) -183: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) -183: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) -183: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -183: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) -183: electro ( -0.173, 0.032, 0.000) ( -0.173, 0.032, 0.000) ( 0.00, 0.00, 0.00) -183: 2 ( -0.075, 0.318, 0.474) ( -0.066, 0.334, 0.472) ( 0.07, 0.52, 0.08) -183: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) -183: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) -183: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) -183: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) -183: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) -183: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) -183: electro ( -0.006, -0.130, -0.194) ( -0.006, -0.130, -0.194) ( 0.00, 0.00, 0.00) -183: 3 ( -0.080, 0.261, 0.300) ( -0.079, 0.234, 0.325) ( 0.01, 0.70, 0.76) -183: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) -183: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) -183: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) -183: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) -183: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) -183: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) -183: electro ( 0.088, -0.091, -0.119) ( 0.088, -0.091, -0.119) ( 0.00, 0.00, 0.00) -183: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) -183: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) -183: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) -183: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) -183: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) -183: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( -0.246, -0.217, -0.384) ( -0.235, -0.186, -0.397) ( 0.29, 0.67, 0.50) -183: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) -183: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) -183: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) -183: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) -183: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) -183: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) -183: electro ( 0.115, 0.053, 0.119) ( 0.115, 0.053, 0.119) ( 0.00, 0.00, 0.00) -183: 6 ( -0.141, -0.330, -0.527) ( -0.136, -0.337, -0.513) ( 0.08, 0.25, 0.74) -183: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) -183: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) -183: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) -179: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) -179: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) -179: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) -179: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) -179: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) -179: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) -179: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) -179: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) -179: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) -179: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) -179: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) -179: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) -179: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) -179: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) -179: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) -179: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) -179: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) -179: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) -179: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) -179: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) -179: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) -179: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) -179: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) -179: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) -179: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) -179: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) -179: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) -179: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) -179: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) -179: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) -179: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) -179: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) -179: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) -179: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) -181: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) -181: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) -181: 18 ( 1.407, -7.885, -2.678) ( 1.645, -7.234, -2.828) (16.96, 8.25, 5.60) -181: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) -181: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) -181: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) -181: torsion ( 2.895, -5.723, 2.052) ( 2.895, -5.723, 2.052) ( 0.00, 0.00, 0.00) -181: oop ( -1.124, -3.995, 0.695) ( -0.890, -3.350, 0.539) (20.81, 16.16, 10.85) -181: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) -181: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) -181: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) -181: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) -181: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) -181: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) -181: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) -181: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) -181: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) -181: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) -181: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 ( -0.137, -0.079, 0.370) ( -1.098, -0.257, 1.165) (13.13, 1.41, 29.42) -181: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) -181: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) -181: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) -181: torsion ( -2.717, 0.003, 3.882) ( -2.716, 0.003, 3.882) ( 0.00, 0.00, 0.00) -181: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) -181: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) -181: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) -181: 22 ( -0.007, -0.027, 0.080) ( -0.006, -0.025, 0.082) ( 0.00, 0.00, 0.02) -181: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) -181: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) -181: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) -181: torsion ( -2.347, -0.316, -0.016) ( -2.347, -0.316, -0.016) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) -181: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) -181: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) -181: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) -181: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) -181: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) -181: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) -181: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) -181: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) -181: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) -181: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) -181: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) -181: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) -181: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) -181: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) -181: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) -181: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) -181: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) -181: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) -181: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) -181: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) -181: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) -181: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) -181: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) -181: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) -181: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) -181: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) -181: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) -181: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) -181: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) -181: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) -181: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) -181: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) -181: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) -181: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) -181: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) -181: 31 ( 0.125, 0.139, 0.019) ( 0.600, 0.242, -0.362) ( 5.95, 1.43, 0.73) -181: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) -181: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) -181: torsion ( 0.247, 0.012, -0.130) ( 0.247, 0.012, -0.130) ( 0.00, 0.00, 0.00) -181: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) -181: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) -181: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) -181: ok 32 # gradients -181: ok 33 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -181: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) -181: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) -181: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) -181: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -181: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) -181: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) -181: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) -181: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) -181: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) -181: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) -181: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) -181: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) -181: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) -181: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) -181: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) -181: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) -181: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) -181: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) -181: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) -181: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) -181: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) -181: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) -181: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) -181: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) -181: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) -181: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) -181: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) -181: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) -181: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) -181: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) -181: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) -181: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) -181: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) -181: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) -181: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) -181: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) -181: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) -181: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) -181: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) -181: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) -181: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) -181: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) -181: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) -181: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) -181: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) -181: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) -181: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) -181: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) -181: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) -181: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) -181: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) -181: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) -181: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) -181: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) -181: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) -181: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) -181: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) -181: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) -181: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) -181: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) -181: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) -181: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) -181: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) -181: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) -181: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) -181: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) -181: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) -181: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) -181: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) -181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) -181: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) -181: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) -183: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) -183: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) -183: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) -183: electro ( 0.041, 0.123, 0.194) ( 0.041, 0.123, 0.194) ( 0.00, 0.00, 0.00) -183: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) -183: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) -183: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) -183: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) -183: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 ( -0.108, 1.157, -0.705) ( -0.101, 1.163, -0.702) ( 0.08, 0.53, 0.24) -183: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) -183: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) -183: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) -183: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) -183: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) -183: electro ( 0.004, -0.378, 0.228) ( 0.004, -0.378, 0.228) ( 0.00, 0.00, 0.00) -183: 9 ( 0.009, -0.348, 0.187) ( 0.016, -0.342, 0.191) ( 0.01, 0.21, 0.07) -183: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) -183: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) -183: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) -183: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) -183: electro ( -0.006, 0.087, -0.052) ( -0.006, 0.087, -0.052) ( 0.00, 0.00, 0.00) -183: 10 ( 2.631, -0.498, 0.003) ( 2.635, -0.493, 0.006) ( 0.16, 0.24, 0.00) -183: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) -183: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) -183: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) -183: electro ( -0.883, 0.165, 0.001) ( -0.883, 0.165, 0.001) ( 0.00, 0.00, 0.00) -183: 11 ( 0.028, 0.306, -0.205) ( 0.035, 0.312, -0.201) ( 0.02, 0.19, 0.08) -183: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) -183: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) -183: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) -183: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) -183: electro ( -0.037, -0.079, 0.052) ( -0.037, -0.079, 0.052) ( 0.00, 0.00, 0.00) -183: 12 ( -0.373, -1.134, 0.744) ( -0.366, -1.129, 0.747) ( 0.27, 0.47, 0.19) -179: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) -179: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) -179: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) -179: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) -179: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) -179: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) -179: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) -179: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) -179: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) -179: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) -179: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) -179: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) -179: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) -179: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) -179: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) -179: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) -179: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) -179: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) -179: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) -179: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) -179: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) -179: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) -179: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) -179: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) -179: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) -179: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) -179: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) -179: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) -179: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) -179: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) -179: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) -179: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) -179: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) -179: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) -179: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) -179: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) -179: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) -179: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) -179: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) -179: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) -179: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) -179: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) -179: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) -179: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) -179: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) -179: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) -179: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) -179: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) -179: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) -179: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) -179: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) -179: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) -179: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) -179: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) -179: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) -179: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) -179: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) -179: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) -179: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) -179: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) -179: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) -179: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) -179: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) -179: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) -179: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) -179: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) -179: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) -179: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) -179: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) -179: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) -179: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) -179: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) -179: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) -179: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) -179: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) -179: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) -179: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) -179: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) -179: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) -179: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) -179: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) -181: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) -181: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) -181: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) -181: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) -181: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -181: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) -181: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) -181: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) -181: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) -181: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) -181: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) -181: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) -181: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) -181: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) -181: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) -181: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) -181: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) -181: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) -181: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) -181: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) -181: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) -181: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) -181: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) -181: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) -181: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) -181: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) -181: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) -181: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) -181: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) -181: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) -181: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) -181: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) -181: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) -181: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) -181: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) -181: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) -183: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) -183: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) -183: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) -183: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -183: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) -183: electro ( 0.140, 0.351, -0.228) ( 0.140, 0.351, -0.228) ( 0.00, 0.00, 0.00) -183: 13 ( -0.263, -0.228, 0.157) ( -0.261, -0.226, 0.159) ( 0.05, 0.05, 0.02) -183: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) -183: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) -183: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) -183: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) -183: electro ( 0.092, 0.086, -0.056) ( 0.092, 0.086, -0.056) ( 0.00, 0.00, 0.00) -183: 14 ( -0.602, 0.636, -0.300) ( -0.601, 0.639, -0.299) ( 0.08, 0.16, 0.03) -183: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) -183: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) -183: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) -183: electro ( 0.205, -0.220, 0.109) ( 0.205, -0.220, 0.109) ( 0.00, 0.00, 0.00) -183: 15 ( 0.332, -0.118, -0.060) ( 0.339, -0.102, -0.061) ( 0.25, 0.18, 0.01) -183: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) -183: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) -183: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) -183: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) -183: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) -183: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) -183: electro ( -0.126, 0.033, 0.024) ( -0.126, 0.033, 0.024) ( 0.00, 0.00, 0.00) -183: 16 ( 1.094, -0.202, 0.008) ( 1.098, -0.201, 0.009) ( 0.42, 0.01, 0.00) -183: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) -183: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) -183: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) -183: electro ( -0.353, 0.066, 0.000) ( -0.353, 0.066, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( -1.177, -0.211, -0.630) ( -1.176, -0.211, -0.627) ( 0.12, 0.01, 0.21) -183: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) -183: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) -183: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) -183: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) -183: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) -183: electro ( 0.380, 0.086, 0.234) ( 0.380, 0.086, 0.234) ( 0.00, 0.00, 0.00) -183: 18 ( 0.347, -0.021, 0.119) ( 0.351, -0.024, 0.130) ( 0.15, 0.01, 0.13) -183: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) -183: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) -183: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) -183: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) -183: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) -183: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) -183: electro ( -0.129, 0.014, -0.024) ( -0.129, 0.014, -0.024) ( 0.00, 0.00, 0.00) -183: 19 ( -0.995, 0.639, 0.659) ( -0.993, 0.641, 0.661) ( 0.24, 0.13, 0.13) -183: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) -183: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) -183: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) -183: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) -183: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) -183: electro ( 0.323, -0.218, -0.234) ( 0.323, -0.218, -0.234) ( 0.00, 0.00, 0.00) -183: 20 ( -0.147, 0.296, -0.160) ( -0.146, 0.299, -0.159) ( 0.02, 0.08, 0.01) -183: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) -183: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) -183: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) -183: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) -183: electro ( 0.055, -0.113, 0.056) ( 0.055, -0.113, 0.056) ( 0.00, 0.00, 0.00) -183: 21 ( -0.773, -0.355, 0.288) ( -0.771, -0.353, 0.289) ( 0.16, 0.06, 0.02) -183: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) -183: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) -183: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) -183: electro ( 0.271, 0.131, -0.109) ( 0.271, 0.131, -0.109) ( 0.00, 0.00, 0.00) -183: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) -183: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) -183: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) -183: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) -183: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) -183: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) -183: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) -183: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) -183: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) -183: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) -183: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) -183: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) -183: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) -183: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) -183: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) -183: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) -183: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) -183: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) -183: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) -183: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) -183: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) -183: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) -183: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) -183: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 34 # gradients -183: ok 35 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -181: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) -181: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) -181: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) -181: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) -181: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) -181: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) -181: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) -181: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) -181: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) -181: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) -181: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) -181: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) -181: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) -181: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) -181: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) -181: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -181: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) -181: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) -181: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) -181: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) -181: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) -181: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) -181: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) -181: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) -181: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) -181: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) -181: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) -181: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) -181: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) -181: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) -181: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) -181: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) -181: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) -181: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) -181: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) -181: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) -181: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) -181: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) -181: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) -181: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) -181: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) -181: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) -181: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) -181: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) -181: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) -181: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) -181: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) -181: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) -181: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) -181: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) -181: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) -181: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) -181: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 34 # gradients -181: ok 35 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -181: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) -181: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) -181: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) -181: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) -181: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) -181: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) -181: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) -181: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) -181: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) -181: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) -181: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) -181: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) -181: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) -181: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) -181: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) -181: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) -181: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) -181: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) -181: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) -181: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) -181: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) -181: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) -181: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) -181: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) -181: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) -181: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) -181: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) -181: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) -181: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) -181: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) -181: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) -181: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) -181: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) -181: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) -179: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) -179: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) -179: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) -179: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) -179: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) -179: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) -179: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) -179: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) -179: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) -179: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) -179: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) -179: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) -179: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( -7.022, 36.733, -5.283) ( -6.843, 36.719, -5.733) ( 2.56, 0.04, 8.53) -179: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) -179: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) -179: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) -179: torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) -179: oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) -179: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) -179: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) -179: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) -179: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) -179: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) -179: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) -179: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) -179: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) -179: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) -179: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) -179: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) -179: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) -179: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) -179: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) -179: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) -179: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) -179: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) -179: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) -179: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) -179: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) -181: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) -181: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) -181: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) -181: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) -181: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) -181: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) -181: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) -181: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) -181: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) -181: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) -181: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) -181: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) -181: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) -181: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) -181: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) -181: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) -181: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) -181: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) -181: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) -181: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) -181: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) -181: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) -181: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) -181: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) -181: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) -181: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) -181: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) -181: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) -181: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) -181: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) -181: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) -181: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) -181: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) -181: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) -181: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) -181: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) -181: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) -181: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) -181: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) -181: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) -181: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) -181: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) -181: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) -181: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) -181: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) -181: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) -181: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) -181: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) -181: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) -181: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) -181: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) -181: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) -181: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) -181: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) -181: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) -181: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) -181: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) -181: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) -181: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) -181: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) -181: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) -181: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) -181: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) -181: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) -181: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) -181: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) -181: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) -181: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) -181: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) -181: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) -181: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) -181: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) -181: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) -181: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) -181: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) -181: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) -181: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) -181: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) -181: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) -181: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) -181: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) -183: 1 ( 31.424, -0.200, 18.228) ( 31.429, -0.198, 18.233) ( 0.02, 0.05, 0.03) -183: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) -183: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) -183: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) -183: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) -183: electro ( 2.864, -0.239, 3.155) ( 2.864, -0.239, 3.155) ( 0.00, 0.00, 0.00) -183: 2 (-36.010, 4.515, 17.051) (-36.005, 4.520, 17.057) ( 0.01, 0.12, 0.03) -183: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) -183: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) -183: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) -183: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) -183: electro ( 1.650, 1.429, 2.533) ( 1.650, 1.429, 2.533) ( 0.00, 0.00, 0.00) -183: 3 (-11.045, -13.207, 11.272) (-11.039, -13.201, 11.277) ( 0.05, 0.04, 0.05) -183: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) -183: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) -183: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) -183: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) -183: electro ( -0.907, -0.238, 0.176) ( -0.907, -0.238, 0.176) ( 0.00, 0.00, 0.00) -183: 4 ( -4.273, 7.522, -3.211) ( -4.268, 7.525, -3.205) ( 0.13, 0.04, 0.18) -183: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) -183: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) -183: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) -183: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) -183: electro ( -1.941, -0.746, -2.788) ( -1.941, -0.746, -2.788) ( 0.00, 0.00, 0.00) -183: 5 ( 15.539, -6.936, -11.710) ( 15.544, -6.931, -11.704) ( 0.03, 0.08, 0.05) -183: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) -183: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) -183: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) -183: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) -183: electro ( 0.082, 0.038, -0.901) ( 0.082, 0.038, -0.901) ( 0.00, 0.00, 0.00) -183: 6 ( 19.460, 15.761, -31.866) ( 19.465, 15.766, -31.861) ( 0.03, 0.03, 0.02) -183: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) -183: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) -183: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) -179: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) -179: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) -179: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) -179: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) -179: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) -179: electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) -179: 24 (-10.794, 46.348, -6.929) (-10.714, 46.344, -7.100) ( 0.74, 0.01, 2.47) -179: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) -179: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) -179: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) -179: torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) -179: oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) -179: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) -179: electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) -179: 25 ( 3.373, -52.861, 6.703) ( 3.261, -52.831, 7.013) ( 3.32, 0.06, 4.61) -179: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) -179: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) -179: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) -179: torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) -179: oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) -179: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) -179: electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) -179: 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) -179: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) -179: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) -179: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) -179: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) -179: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) -179: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) -179: electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) -179: 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) -179: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) -179: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) -179: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) -179: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) -179: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) -179: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) -179: electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) -179: 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) -179: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) -179: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) -179: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) -179: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) -179: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) -179: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) -181: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) -181: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) -181: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) -181: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) -181: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) -181: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) -181: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) -181: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) -181: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) -181: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) -181: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) -181: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) -181: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( -6.870, 36.702, -5.681) ( -6.722, 36.693, -6.048) ( 2.15, 0.02, 6.46) -181: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) -181: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) -181: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) -181: torsion ( -0.784, 0.421, 0.854) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) -181: oop ( -0.853, 0.117, 2.254) ( -0.713, 0.098, 1.885) (11.97, 0.23, 16.38) -181: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) -181: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) -181: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) -181: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) -181: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) -181: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) -181: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) -181: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) -181: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) -181: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) -181: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) -181: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) -181: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) -181: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) -181: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) -181: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) -181: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) -181: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) -181: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) -181: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) -183: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) -183: electro ( 1.260, 1.567, 2.216) ( 1.260, 1.567, 2.216) ( 0.00, 0.00, 0.00) -183: 7 ( -5.272, -8.082, -8.394) ( -5.266, -8.076, -8.389) ( 0.11, 0.07, 0.07) -183: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) -183: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) -183: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) -183: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) -183: electro ( -0.016, -0.029, 0.035) ( -0.016, -0.029, 0.035) ( 0.00, 0.00, 0.00) -183: 8 ( 1.728, 10.474, 24.887) ( 1.734, 10.474, 24.938) ( 0.32, 0.00, 0.20) -183: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) -183: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) -183: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) -183: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) -183: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) -183: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) -183: electro ( -2.852, 1.333, -0.654) ( -2.852, 1.333, -0.654) ( 0.00, 0.00, 0.00) -183: 9 ( 8.282, -17.496, -4.338) ( 8.284, -17.494, -4.331) ( 0.02, 0.01, 0.14) -183: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) -183: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) -183: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) -183: electro ( -0.854, -0.519, -2.230) ( -0.854, -0.519, -2.230) ( 0.00, 0.00, 0.00) -183: 10 ( 12.548, 0.140, -14.985) ( 12.549, 0.147, -14.984) ( 0.01, 0.10, 0.01) -183: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) -183: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) -183: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) -183: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) -183: electro ( -0.689, -2.068, -1.261) ( -0.689, -2.068, -1.261) ( 0.00, 0.00, 0.00) -183: 11 (-10.575, -8.846, -5.661) (-10.571, -8.813, -5.772) ( 0.03, 0.38, 1.96) -183: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) -183: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) -183: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) -183: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) -183: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) -183: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) -183: electro ( -0.021, -0.018, -0.016) ( -0.021, -0.018, -0.016) ( 0.00, 0.00, 0.00) -183: 12 (-24.157, 0.640, -1.425) (-24.149, 0.633, -1.363) ( 0.03, 0.45, 4.37) -181: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) -181: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) -181: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) -181: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) -181: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) -181: electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) -181: 24 (-10.644, 46.320, -7.304) (-10.601, 46.321, -7.383) ( 0.41, 0.00, 1.07) -181: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) -181: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) -181: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) -181: torsion ( -0.033, -0.002, 0.110) ( -0.033, -0.002, 0.110) ( 0.00, 0.00, 0.01) -181: oop ( -0.164, 0.025, 0.425) ( -0.132, 0.020, 0.344) ( 0.53, 0.01, 3.44) -181: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) -181: electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) -181: 25 ( 2.890, -52.759, 7.938) ( 2.866, -52.746, 8.021) ( 0.81, 0.03, 1.05) -181: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) -181: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) -181: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) -181: torsion ( 0.692, -0.055, -1.836) ( 0.692, -0.055, -1.835) ( 0.01, 0.00, 0.06) -181: oop ( 0.204, -0.021, -0.530) ( 0.173, -0.017, -0.449) ( 0.63, 0.01, 4.31) -181: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) -181: electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) -181: 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) -181: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) -181: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) -181: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) -181: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) -181: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) -181: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) -181: electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) -181: 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) -181: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) -181: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) -181: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) -181: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) -181: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) -181: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) -181: electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) -181: 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) -181: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) -181: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) -181: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) -181: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) -181: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) -181: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) -179: electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) -179: 29 ( 12.404, 3.421, 4.782) ( 12.393, 3.426, 4.831) ( 0.09, 0.14, 1.01) -179: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) -179: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) -179: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) -179: torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) -179: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) -179: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) -179: electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) -179: 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) -179: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) -179: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) -179: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) -179: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) -179: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) -179: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) -179: electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) -179: 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) -179: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) -179: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) -179: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) -179: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) -179: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) -179: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) -179: electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) -179: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) -179: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) -179: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) -179: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) -179: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) -179: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) -179: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) -179: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) -179: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) -179: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) -179: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) -179: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) -181: electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) -181: 29 ( 12.410, 3.420, 4.766) ( 12.399, 3.425, 4.814) ( 0.09, 0.14, 1.01) -181: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) -181: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) -181: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) -181: torsion ( -0.049, 0.009, 0.126) ( -0.049, 0.009, 0.127) ( 0.00, 0.00, 0.00) -181: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) -181: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) -181: electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) -181: 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) -181: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) -181: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) -181: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) -181: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) -181: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) -181: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) -181: electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) -181: 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) -181: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) -181: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) -181: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) -181: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) -181: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) -181: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) -181: electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) -181: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) -181: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) -181: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) -181: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) -181: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) -181: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) -181: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) -181: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) -181: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) -181: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) -181: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) -181: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) -183: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) -183: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) -183: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) -183: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) -183: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) -183: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) -183: electro ( 0.966, -0.478, -0.270) ( 0.966, -0.478, -0.270) ( 0.00, 0.00, 0.00) -183: 13 ( 9.671, -18.090, -9.125) ( 9.679, -18.096, -9.073) ( 0.08, 0.03, 0.57) -183: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) -183: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) -183: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) -183: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) -183: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) -183: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) -183: electro ( 0.455, -0.149, -0.044) ( 0.455, -0.149, -0.044) ( 0.00, 0.00, 0.00) -183: 14 (-13.663, -2.396, 4.950) (-13.657, -2.371, 4.880) ( 0.04, 1.04, 1.41) -183: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) -183: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) -183: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) -183: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) -183: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) -183: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) -183: electro ( 0.030, 0.111, -0.061) ( 0.030, 0.111, -0.061) ( 0.00, 0.00, 0.00) -183: 15 ( 13.797, -14.175, -4.609) ( 13.759, -14.176, -4.431) ( 0.28, 0.01, 3.87) -183: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) -183: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) -183: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) -183: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) -183: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) -183: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) -183: electro ( -0.432, 0.129, -0.052) ( -0.432, 0.129, -0.052) ( 0.00, 0.00, 0.00) -183: 16 (-18.628, 20.328, 6.654) (-18.621, 20.351, 6.601) ( 0.04, 0.11, 0.80) -183: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) -183: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) -183: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) -183: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) -183: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) -183: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) -183: electro ( 0.588, -0.473, -0.110) ( 0.588, -0.473, -0.110) ( 0.00, 0.00, 0.00) -183: 17 ( -6.589, 20.521, 5.019) ( -6.584, 20.520, 5.042) ( 0.08, 0.00, 0.45) -183: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) -183: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) -183: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) -183: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) -183: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) -179: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) -179: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) -179: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) -179: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) -179: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) -179: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) -179: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) -179: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) -179: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) -179: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) -179: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) -179: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) -179: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) -179: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) -179: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) -179: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) -179: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) -179: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) -179: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) -179: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) -179: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) -183: electro ( -0.048, 0.362, 0.971) ( -0.048, 0.362, 0.971) ( 0.00, 0.00, 0.00) -183: 18 ( 4.901, -9.780, -7.635) ( 4.906, -9.775, -7.629) ( 0.12, 0.05, 0.07) -183: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) -183: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) -183: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) -183: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) -183: electro ( 0.296, -0.282, -0.155) ( 0.296, -0.282, -0.155) ( 0.00, 0.00, 0.00) -183: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) -183: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) -183: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) -183: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) -183: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 (-13.410, 36.890, -6.616) (-13.231, 36.875, -7.066) ( 1.34, 0.04, 6.81) -183: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) -183: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) -183: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) -183: torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) -183: oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) -183: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) -183: electro ( 2.129, -0.052, 0.444) ( 2.129, -0.052, 0.444) ( 0.00, 0.00, 0.00) -183: 21 (-27.162, 29.352, -13.784) (-27.190, 29.364, -13.696) ( 0.10, 0.04, 0.64) -183: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) -183: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) -183: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) -183: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) -183: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) -183: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) -183: electro ( 1.398, -1.371, 0.911) ( 1.398, -1.371, 0.911) ( 0.00, 0.00, 0.00) -183: 22 ( 25.373, -3.530, 11.099) ( 25.354, -3.518, 11.172) ( 0.08, 0.35, 0.65) -183: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) -183: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) -183: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) -183: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) -183: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) -183: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) -183: electro ( 0.200, -0.470, 0.097) ( 0.200, -0.470, 0.097) ( 0.00, 0.00, 0.00) -183: 23 (-25.753, -35.180, -7.611) (-25.763, -35.169, -7.561) ( 0.04, 0.03, 0.66) -183: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) -181: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) -181: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) -181: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) -181: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) -181: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) -181: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) -181: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) -181: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) -181: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) -181: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) -181: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) -181: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) -181: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) -181: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) -181: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) -181: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) -181: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) -181: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) -181: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) -181: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) -181: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) -179: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) -179: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) -179: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) -179: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) -179: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) -179: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) -179: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) -179: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) -179: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) -179: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) -179: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) -179: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) -179: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) -179: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) -179: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) -179: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) -179: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) -179: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) -179: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) -179: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) -179: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) -179: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) -179: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) -179: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) -183: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) -183: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) -183: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) -183: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) -183: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) -183: electro ( -0.795, -0.886, -0.241) ( -0.795, -0.886, -0.241) ( 0.00, 0.00, 0.00) -183: 24 ( -0.951, 42.977, -2.589) ( -0.872, 42.973, -2.760) ( 7.57, 0.01, 6.61) -183: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) -183: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) -183: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) -183: torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) -183: oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) -183: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) -183: electro ( -3.281, 1.124, -1.446) ( -3.281, 1.124, -1.446) ( 0.00, 0.00, 0.00) -183: 25 ( 2.353, -57.543, 5.157) ( 2.241, -57.512, 5.467) ( 4.76, 0.05, 5.99) -183: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) -183: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) -183: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) -183: torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) -183: oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) -183: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) -183: electro ( 0.340, 1.560, 0.515) ( 0.340, 1.560, 0.515) ( 0.00, 0.00, 0.00) -183: 26 (-24.471, -19.645, -3.911) (-24.482, -19.634, -3.861) ( 0.04, 0.05, 1.28) -183: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) -183: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) -183: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) -183: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) -183: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) -183: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) -183: electro ( -0.082, 0.233, -0.042) ( -0.082, 0.233, -0.042) ( 0.00, 0.00, 0.00) -183: 27 ( 41.711, 24.030, 14.411) ( 41.729, 24.033, 14.383) ( 0.04, 0.01, 0.19) -183: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) -183: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) -183: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) -183: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) -183: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) -183: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) -183: electro ( 0.440, 0.358, 0.107) ( 0.440, 0.358, 0.107) ( 0.00, 0.00, 0.00) -183: 28 ( 11.710, -34.700, 6.799) ( 11.713, -34.692, 6.813) ( 0.02, 0.02, 0.21) -183: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) -183: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) -183: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) -183: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) -183: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) -183: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) -181: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) -181: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) -181: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) -181: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) -181: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) -181: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) -181: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) -181: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) -181: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) -181: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) -181: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) -181: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) -181: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) -181: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) -181: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) -181: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) -181: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) -181: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) -181: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) -181: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) -181: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) -181: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) -181: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) -181: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) -181: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) -179: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) -179: electro ( -2.535, 0.041, 0.419) ( -2.535, 0.041, 0.419) ( 0.00, 0.00, 0.00) -179: 46 ( -0.787, 8.785, 2.088) ( -0.787, 8.791, 2.076) ( 0.06, 0.07, 0.60) -179: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) -179: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) -179: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) -179: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) -179: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) -179: electro ( 0.216, -0.076, -0.108) ( 0.216, -0.076, -0.108) ( 0.00, 0.00, 0.00) -179: 47 ( 3.539, -5.729, -2.999) ( 3.540, -5.736, -2.962) ( 0.03, 0.12, 1.22) -179: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) -179: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) -179: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) -179: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) -179: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) -179: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) -179: electro ( 0.548, 2.584, -0.118) ( 0.548, 2.584, -0.118) ( 0.00, 0.00, 0.00) -179: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) -179: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) -179: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) -179: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) -179: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) -179: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) -179: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) -179: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) -179: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) -179: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) -179: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) -179: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) -179: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) -179: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) -183: electro ( 0.061, -1.307, 0.124) ( 0.061, -1.307, 0.124) ( 0.00, 0.00, 0.00) -183: 29 ( 15.903, 4.286, 5.958) ( 15.892, 4.291, 6.006) ( 0.07, 0.11, 0.81) -183: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) -183: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) -183: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) -183: torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) -183: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) -183: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) -183: electro ( -1.166, -0.288, -0.392) ( -1.166, -0.288, -0.392) ( 0.00, 0.00, 0.00) -183: 30 ( -2.074, 31.175, -2.945) ( -2.064, 31.180, -2.953) ( 0.46, 0.02, 0.26) -183: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) -183: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) -183: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) -183: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) -183: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) -183: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) -183: electro ( 0.391, -0.425, 0.188) ( 0.391, -0.425, 0.188) ( 0.00, 0.00, 0.00) -183: 31 ( -1.650, -0.829, 5.649) ( -1.630, -0.826, 5.618) ( 1.18, 0.22, 0.55) -183: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) -183: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) -183: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) -183: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) -183: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) -183: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) -183: electro ( -0.297, -0.187, -0.080) ( -0.297, -0.187, -0.080) ( 0.00, 0.00, 0.00) -183: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) -183: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) -183: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) -183: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) -183: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) -183: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) -183: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) -183: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) -183: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) -183: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) -183: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) -183: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) -181: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) -181: electro ( -2.535, 0.041, 0.419) ( -2.535, 0.041, 0.419) ( 0.00, 0.00, 0.00) -181: 46 ( -0.787, 8.785, 2.088) ( -0.787, 8.791, 2.076) ( 0.06, 0.07, 0.60) -181: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) -181: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) -181: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) -181: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) -181: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) -181: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) -181: electro ( 0.216, -0.076, -0.108) ( 0.216, -0.076, -0.108) ( 0.00, 0.00, 0.00) -181: 47 ( 3.539, -5.729, -2.999) ( 3.540, -5.736, -2.962) ( 0.03, 0.12, 1.22) -181: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) -181: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) -181: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) -181: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) -181: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) -181: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) -181: electro ( 0.548, 2.584, -0.118) ( 0.548, 2.584, -0.118) ( 0.00, 0.00, 0.00) -181: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) -181: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) -181: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) -181: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) -181: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) -181: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) -181: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) -181: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) -181: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) -181: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) -181: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) -181: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) -181: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) -181: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) -181: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) -181: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) -181: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) -181: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) -181: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) -181: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) -181: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 53 ( 15.405, -4.653, 1.433) ( 15.399, -4.646, 1.450) ( 0.04, 0.14, 1.21) -181: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) -181: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) -181: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) -181: torsion ( 0.646, -0.155, -1.646) ( 0.647, -0.155, -1.645) ( 0.00, 0.00, 0.01) -181: oop ( 0.061, -0.014, -0.154) ( 0.054, -0.013, -0.138) ( 0.04, 0.00, 0.26) -181: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) -181: electro ( 2.690, 5.376, -3.118) ( 2.690, 5.375, -3.118) ( 0.00, 0.00, 0.00) -181: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) -181: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) -181: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) -181: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) -181: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) -181: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) -181: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) -181: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) -181: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) -181: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) -181: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) -181: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) -181: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) -181: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) -181: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) -181: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) -181: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) -181: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) -181: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) -181: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) -181: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) -181: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) -181: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) -181: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) -181: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) -181: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) -181: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) -181: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) -181: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) -181: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) -181: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) -181: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) -181: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) -181: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) -181: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) -181: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) -181: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) -181: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) -181: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) -181: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 36 # gradients -181/229 Test #181: test_ffmmff94_3 .................. Passed 159.68 sec +179: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 36 # gradients +178/229 Test #179: test_ffmmff94_1 .................. Passed 786.72 sec test 184 Start 184: test_ffmmff94_6 @@ -59247,7 +52116,7 @@ 184: *** Open Babel Error in SafeOpen 184: Unable to open file '/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt' in read mode 184: Bail out! Cannot read file /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt -182/229 Test #184: test_ffmmff94_6 .................. Passed 0.13 sec +179/229 Test #184: test_ffmmff94_6 .................. Passed 0.15 sec test 185 Start 185: test_ffuff_1 @@ -59258,51 +52127,6 @@ 185: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 185: Test timeout computed to be: 1500 185: # Testing UFF Force Field... -179: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) -179: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) -179: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) -179: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) -179: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) -179: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) -179: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 53 ( 15.230, -4.611, 1.878) ( 15.245, -4.609, 1.844) ( 0.09, 0.04, 1.78) -179: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) -179: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) -179: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) -179: torsion ( 0.654, -0.156, -1.664) ( 0.654, -0.156, -1.664) ( 0.00, 0.00, 0.01) -179: oop ( -0.122, 0.029, 0.309) ( -0.108, 0.026, 0.275) ( 0.16, 0.01, 1.04) -179: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) -179: electro ( 2.690, 5.376, -3.118) ( 2.690, 5.375, -3.118) ( 0.00, 0.00, 0.00) -179: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) -179: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) -179: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) -179: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) -179: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) -179: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) -179: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) -179: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) -179: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) -179: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) -179: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) -179: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) 185: ok 1 # energy 185: 185: V A L I D A T E G R A D I E N T S @@ -59529,50 +52353,6 @@ 185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) 185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) 185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) -183: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) -183: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) -183: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) -183: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) -183: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) -183: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) -183: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) -183: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) -183: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) -183: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) -183: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) -183: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) -183: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) -183: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) -183: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) -183: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) -183: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) -183: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) -183: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) -183: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) -183: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) @@ -60223,6 +53003,51 @@ 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (-634.732, -306.472, -606.488) (-632.744, -308.968, -607.724) ( 0.31, 0.81, 0.20) 185: bond (-277.869, 75.610, -564.058) (-277.851, 75.624, -564.017) ( 0.01, 0.02, 0.01) +183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) +183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) +183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) +183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) +183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) +183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) +183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) +183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) +183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) +183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) +183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) 185: angle (-406.214, -378.621, 3.969) (-406.199, -378.612, 3.979) ( 0.00, 0.00, 0.23) 185: torsion ( 7.598, -8.679, 14.394) ( 7.598, -8.679, 14.394) ( 0.00, 0.01, 0.00) 185: oop ( -9.905, 13.111, 6.630) ( -7.950, 10.593, 5.341) (19.74, 19.21, 19.44) @@ -60678,95 +53503,6 @@ 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08) 185: bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) -183: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) -183: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) -183: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) -183: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) -183: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) -183: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) -183: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) -183: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) -183: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) -183: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) -183: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) -183: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) -183: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) -183: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) -183: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) -183: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) -183: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) -183: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) -183: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) -183: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) -183: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 45 ( 7.917, 7.582, 1.982) ( 7.919, 7.587, 1.972) ( 0.03, 0.06, 0.48) -183: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) -183: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) -183: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) -183: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) -179: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) -179: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) -179: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) -179: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) -179: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) -179: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) -179: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) -179: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) -179: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) -179: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) -179: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) -179: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) -179: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) -179: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) -179: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) -179: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) -179: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) -179: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) -179: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) -179: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) -179: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) -179: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) 185: angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14) 185: torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51) 185: oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) @@ -60901,6 +53637,51 @@ 185: 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) 185: bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) 185: angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 185: torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12) 185: oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) 185: vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) @@ -60945,30 +53726,6 @@ 185: angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74) 185: torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14) 185: oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) -179: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) -179: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) -179: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) -179: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) -179: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) -179: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 36 # gradients -183/229 Test #179: test_ffmmff94_1 .................. Passed 179.25 sec -test 186 - Start 186: test_formalcharge_1 - -186: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formalcharge" "1" -186: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -186: Environment variables: -186: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -186: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -186: Test timeout computed to be: 1500 185: vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) @@ -61014,7 +53771,6 @@ 185: vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) -186: # Testing molecular formal charges... 185: bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) 185: angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99) 185: torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11) @@ -61286,6 +54042,51 @@ 185: torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10) 185: oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95) 185: vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00) +182: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) +182: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) +182: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) +182: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) +182: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) +182: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) +182: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) +182: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) +182: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) +182: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) +182: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) +182: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) +182: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) +182: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) +182: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) +182: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) +182: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) +182: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) +182: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) +182: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) +182: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) +182: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) +182: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) +182: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) +182: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) +182: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86) 185: bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90) @@ -61380,18 +54181,6 @@ 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15) 185: bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15) -186: ok 1 -186: 1..1 -184/229 Test #186: test_formalcharge_1 .............. Passed 0.53 sec -test 187 - Start 187: test_format_1 - -187: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "format" "1" -187: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -187: Environment variables: -187: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -187: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -187: Test timeout computed to be: 1500 185: angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02) 185: torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -61570,12 +54359,6 @@ 185: angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01) 185: torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -187: # Unit tests for OBFormat -187: 1..4 -187: ok 1 -187: ok 2 -187: ok 3 -187: ok 4 185: vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11) @@ -61621,62 +54404,6 @@ 185: vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02) -185/229 Test #187: test_format_1 .................... Passed 0.45 sec -test 188 - Start 188: test_formula_1 - -188: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formula" "1" -188: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -188: Environment variables: -188: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -188: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -188: Test timeout computed to be: 1500 -188: # Testing molecular formulas... -183: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) -183: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) -183: electro ( -0.634, 0.010, 0.105) ( -0.634, 0.010, 0.105) ( 0.00, 0.00, 0.00) -183: 46 ( -0.949, 8.842, 2.170) ( -0.948, 8.848, 2.157) ( 0.07, 0.07, 0.57) -183: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) -183: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) -183: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) -183: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) -183: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) -183: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) -183: electro ( 0.054, -0.019, -0.027) ( 0.054, -0.019, -0.027) ( 0.00, 0.00, 0.00) -183: 47 ( 3.127, -7.668, -2.910) ( 3.129, -7.675, -2.873) ( 0.04, 0.09, 1.26) -183: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) -183: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) -183: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) -183: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) -183: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) -183: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) -183: electro ( 0.137, 0.646, -0.030) ( 0.137, 0.646, -0.030) ( 0.00, 0.00, 0.00) -183: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) -183: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) -183: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) -183: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) -183: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) -183: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) -183: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) -183: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) -183: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) -183: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) -183: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) -183: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) -183: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) -183: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) 185: bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03) 185: angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01) 185: torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00) @@ -61856,464 +54583,6 @@ 185: angle (-16.868, 2.403, -13.698) (-16.866, 2.403, -13.696) ( 0.01, 0.03, 0.01) 185: torsion ( -3.902, 6.026, 7.716) ( -3.902, 6.026, 7.716) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -188: ok 1 # molecular formula -188: ok 2 # molecular weight -188: ok 3 # molecular exact mass -188: ok 4 # molecular hydrogen-added formula -188: ok 5 # molecule + hydrogens weight -188: ok 6 # molecular exact mass after hydrogen addition -188: ok 7 # molecular formula -188: ok 8 # molecular weight -188: ok 9 # molecular exact mass -188: ok 10 # molecular hydrogen-added formula -188: ok 11 # molecule + hydrogens weight -188: ok 12 # molecular exact mass after hydrogen addition -188: ok 13 # molecular formula -188: ok 14 # molecular weight -188: ok 15 # molecular exact mass -188: ok 16 # molecular hydrogen-added formula -188: ok 17 # molecule + hydrogens weight -188: ok 18 # molecular exact mass after hydrogen addition -188: ok 19 # molecular formula -188: ok 20 # molecular weight -188: ok 21 # molecular exact mass -188: ok 22 # molecular hydrogen-added formula -188: ok 23 # molecule + hydrogens weight -188: ok 24 # molecular exact mass after hydrogen addition -188: ok 25 # molecular formula -188: ok 26 # molecular weight -188: ok 27 # molecular exact mass -188: ok 28 # molecular hydrogen-added formula -188: ok 29 # molecule + hydrogens weight -188: ok 30 # molecular exact mass after hydrogen addition -188: ok 31 # molecular formula -188: ok 32 # molecular weight -188: ok 33 # molecular exact mass -188: ok 34 # molecular hydrogen-added formula -188: ok 35 # molecule + hydrogens weight -188: ok 36 # molecular exact mass after hydrogen addition -188: ok 37 # molecular formula -188: ok 38 # molecular weight -188: ok 39 # molecular exact mass -188: ok 40 # molecular hydrogen-added formula -188: ok 41 # molecule + hydrogens weight -188: ok 42 # molecular exact mass after hydrogen addition -188: ok 43 # molecular formula -188: ok 44 # molecular weight -188: ok 45 # molecular exact mass -188: ok 46 # molecular hydrogen-added formula -188: ok 47 # molecule + hydrogens weight -188: ok 48 # molecular exact mass after hydrogen addition -188: ok 49 # molecular formula -188: ok 50 # molecular weight -188: ok 51 # molecular exact mass -188: ok 52 # molecular hydrogen-added formula -188: ok 53 # molecule + hydrogens weight -188: ok 54 # molecular exact mass after hydrogen addition -188: ok 55 # molecular formula -188: ok 56 # molecular weight -188: ok 57 # molecular exact mass -188: ok 58 # molecular hydrogen-added formula -188: ok 59 # molecule + hydrogens weight -188: ok 60 # molecular exact mass after hydrogen addition -188: ok 61 # molecular formula -188: ok 62 # molecular weight -188: ok 63 # molecular exact mass -188: ok 64 # molecular hydrogen-added formula -188: ok 65 # molecule + hydrogens weight -188: ok 66 # molecular exact mass after hydrogen addition -188: ok 67 # molecular formula -188: ok 68 # molecular weight -188: ok 69 # molecular exact mass -188: ok 70 # molecular hydrogen-added formula -188: ok 71 # molecule + hydrogens weight -188: ok 72 # molecular exact mass after hydrogen addition -188: ok 73 # molecular formula -188: ok 74 # molecular weight -188: ok 75 # molecular exact mass -188: ok 76 # molecular hydrogen-added formula -188: ok 77 # molecule + hydrogens weight -188: ok 78 # molecular exact mass after hydrogen addition -188: ok 79 # molecular formula -188: ok 80 # molecular weight -188: ok 81 # molecular exact mass -188: ok 82 # molecular hydrogen-added formula -188: ok 83 # molecule + hydrogens weight -188: ok 84 # molecular exact mass after hydrogen addition -188: ok 85 # molecular formula -188: ok 86 # molecular weight -188: ok 87 # molecular exact mass -188: ok 88 # molecular hydrogen-added formula -188: ok 89 # molecule + hydrogens weight -188: ok 90 # molecular exact mass after hydrogen addition -188: ok 91 # molecular formula -188: ok 92 # molecular weight -188: ok 93 # molecular exact mass -188: ok 94 # molecular hydrogen-added formula -188: ok 95 # molecule + hydrogens weight -188: ok 96 # molecular exact mass after hydrogen addition -188: ok 97 # molecular formula -188: ok 98 # molecular weight -188: ok 99 # molecular exact mass -188: ok 100 # molecular hydrogen-added formula -188: ok 101 # molecule + hydrogens weight -188: ok 102 # molecular exact mass after hydrogen addition -188: ok 103 # molecular formula -188: ok 104 # molecular weight -188: ok 105 # molecular exact mass -188: ok 106 # molecular hydrogen-added formula -188: ok 107 # molecule + hydrogens weight -188: ok 108 # molecular exact mass after hydrogen addition -188: ok 109 # molecular formula -188: ok 110 # molecular weight -188: ok 111 # molecular exact mass -188: ok 112 # molecular hydrogen-added formula -188: ok 113 # molecule + hydrogens weight -188: ok 114 # molecular exact mass after hydrogen addition -188: ok 115 # molecular formula -188: ok 116 # molecular weight -188: ok 117 # molecular exact mass -188: ok 118 # molecular hydrogen-added formula -188: ok 119 # molecule + hydrogens weight -188: ok 120 # molecular exact mass after hydrogen addition -188: ok 121 # molecular formula -188: ok 122 # molecular weight -188: ok 123 # molecular exact mass -188: ok 124 # molecular hydrogen-added formula -188: ok 125 # molecule + hydrogens weight -188: ok 126 # molecular exact mass after hydrogen addition -188: ok 127 # molecular formula -188: ok 128 # molecular weight -188: ok 129 # molecular exact mass -188: ok 130 # molecular hydrogen-added formula -188: ok 131 # molecule + hydrogens weight -188: ok 132 # molecular exact mass after hydrogen addition -188: ok 133 # molecular formula -188: ok 134 # molecular weight -188: ok 135 # molecular exact mass -188: ok 136 # molecular hydrogen-added formula -188: ok 137 # molecule + hydrogens weight -188: ok 138 # molecular exact mass after hydrogen addition -188: ok 139 # molecular formula -188: ok 140 # molecular weight -188: ok 141 # molecular exact mass -188: ok 142 # molecular hydrogen-added formula -188: ok 143 # molecule + hydrogens weight -188: ok 144 # molecular exact mass after hydrogen addition -188: ok 145 # molecular formula -188: ok 146 # molecular weight -188: ok 147 # molecular exact mass -188: ok 148 # molecular hydrogen-added formula -188: ok 149 # molecule + hydrogens weight -188: ok 150 # molecular exact mass after hydrogen addition -188: ok 151 # molecular formula -188: ok 152 # molecular weight -188: ok 153 # molecular exact mass -188: ok 154 # molecular hydrogen-added formula -188: ok 155 # molecule + hydrogens weight -188: ok 156 # molecular exact mass after hydrogen addition -188: ok 157 # molecular formula -188: ok 158 # molecular weight -188: ok 159 # molecular exact mass -188: ok 160 # molecular hydrogen-added formula -188: ok 161 # molecule + hydrogens weight -188: ok 162 # molecular exact mass after hydrogen addition -188: ok 163 # molecular formula -188: ok 164 # molecular weight -188: ok 165 # molecular exact mass -188: ok 166 # molecular hydrogen-added formula -188: ok 167 # molecule + hydrogens weight -188: ok 168 # molecular exact mass after hydrogen addition -188: ok 169 # molecular formula -188: ok 170 # molecular weight -188: ok 171 # molecular exact mass -188: ok 172 # molecular hydrogen-added formula -188: ok 173 # molecule + hydrogens weight -188: ok 174 # molecular exact mass after hydrogen addition -188: ok 175 # molecular formula -188: ok 176 # molecular weight -188: ok 177 # molecular exact mass -188: ok 178 # molecular hydrogen-added formula -188: ok 179 # molecule + hydrogens weight -188: ok 180 # molecular exact mass after hydrogen addition -188: ok 181 # molecular formula -188: ok 182 # molecular weight -188: ok 183 # molecular exact mass -188: ok 184 # molecular hydrogen-added formula -188: ok 185 # molecule + hydrogens weight -188: ok 186 # molecular exact mass after hydrogen addition -188: ok 187 # molecular formula -188: ok 188 # molecular weight -188: ok 189 # molecular exact mass -188: ok 190 # molecular hydrogen-added formula -188: ok 191 # molecule + hydrogens weight -188: ok 192 # molecular exact mass after hydrogen addition -188: ok 193 # molecular formula -188: ok 194 # molecular weight -188: ok 195 # molecular exact mass -188: ok 196 # molecular hydrogen-added formula -188: ok 197 # molecule + hydrogens weight -188: ok 198 # molecular exact mass after hydrogen addition -188: ok 199 # molecular formula -188: ok 200 # molecular weight -188: ok 201 # molecular exact mass -188: ok 202 # molecular hydrogen-added formula -188: ok 203 # molecule + hydrogens weight -188: ok 204 # molecular exact mass after hydrogen addition -188: ok 205 # molecular formula -188: ok 206 # molecular weight -188: ok 207 # molecular exact mass -188: ok 208 # molecular hydrogen-added formula -188: ok 209 # molecule + hydrogens weight -188: ok 210 # molecular exact mass after hydrogen addition -188: ok 211 # molecular formula -188: ok 212 # molecular weight -188: ok 213 # molecular exact mass -188: ok 214 # molecular hydrogen-added formula -188: ok 215 # molecule + hydrogens weight -188: ok 216 # molecular exact mass after hydrogen addition -188: ok 217 # molecular formula -188: ok 218 # molecular weight -188: ok 219 # molecular exact mass -188: ok 220 # molecular hydrogen-added formula -188: ok 221 # molecule + hydrogens weight -188: ok 222 # molecular exact mass after hydrogen addition -188: ok 223 # molecular formula -188: ok 224 # molecular weight -188: ok 225 # molecular exact mass -188: ok 226 # molecular hydrogen-added formula -188: ok 227 # molecule + hydrogens weight -188: ok 228 # molecular exact mass after hydrogen addition -188: ok 229 # molecular formula -188: ok 230 # molecular weight -188: ok 231 # molecular exact mass -188: ok 232 # molecular hydrogen-added formula -188: ok 233 # molecule + hydrogens weight -188: ok 234 # molecular exact mass after hydrogen addition -188: ok 235 # molecular formula -188: ok 236 # molecular weight -188: ok 237 # molecular exact mass -188: ok 238 # molecular hydrogen-added formula -188: ok 239 # molecule + hydrogens weight -188: ok 240 # molecular exact mass after hydrogen addition -188: ok 241 # molecular formula -188: ok 242 # molecular weight -188: ok 243 # molecular exact mass -188: ok 244 # molecular hydrogen-added formula -188: ok 245 # molecule + hydrogens weight -188: ok 246 # molecular exact mass after hydrogen addition -188: ok 247 # molecular formula -188: ok 248 # molecular weight -188: ok 249 # molecular exact mass -188: ok 250 # molecular hydrogen-added formula -188: ok 251 # molecule + hydrogens weight -188: ok 252 # molecular exact mass after hydrogen addition -188: ok 253 # molecular formula -188: ok 254 # molecular weight -188: ok 255 # molecular exact mass -188: ok 256 # molecular hydrogen-added formula -188: ok 257 # molecule + hydrogens weight -188: ok 258 # molecular exact mass after hydrogen addition -188: ok 259 # molecular formula -188: ok 260 # molecular weight -188: ok 261 # molecular exact mass -188: ok 262 # molecular hydrogen-added formula -188: ok 263 # molecule + hydrogens weight -188: ok 264 # molecular exact mass after hydrogen addition -188: ok 265 # molecular formula -188: ok 266 # molecular weight -188: ok 267 # molecular exact mass -188: ok 268 # molecular hydrogen-added formula -188: ok 269 # molecule + hydrogens weight -188: ok 270 # molecular exact mass after hydrogen addition -188: ok 271 # molecular formula -188: ok 272 # molecular weight -188: ok 273 # molecular exact mass -188: ok 274 # molecular hydrogen-added formula -188: ok 275 # molecule + hydrogens weight -188: ok 276 # molecular exact mass after hydrogen addition -188: ok 277 # molecular formula -188: ok 278 # molecular weight -188: ok 279 # molecular exact mass -188: ok 280 # molecular hydrogen-added formula -188: ok 281 # molecule + hydrogens weight -188: ok 282 # molecular exact mass after hydrogen addition -188: ok 283 # molecular formula -188: ok 284 # molecular weight -188: ok 285 # molecular exact mass -188: ok 286 # molecular hydrogen-added formula -188: ok 287 # molecule + hydrogens weight -188: ok 288 # molecular exact mass after hydrogen addition -188: ok 289 # molecular formula -188: ok 290 # molecular weight -188: ok 291 # molecular exact mass -188: ok 292 # molecular hydrogen-added formula -188: ok 293 # molecule + hydrogens weight -188: ok 294 # molecular exact mass after hydrogen addition -188: ok 295 # molecular formula -188: ok 296 # molecular weight -188: ok 297 # molecular exact mass -188: ok 298 # molecular hydrogen-added formula -188: ok 299 # molecule + hydrogens weight -188: ok 300 # molecular exact mass after hydrogen addition -188: ok 301 # molecular formula -188: ok 302 # molecular weight -188: ok 303 # molecular exact mass -188: ok 304 # molecular hydrogen-added formula -188: ok 305 # molecule + hydrogens weight -188: ok 306 # molecular exact mass after hydrogen addition -188: ok 307 # molecular formula -188: ok 308 # molecular weight -188: ok 309 # molecular exact mass -188: ok 310 # molecular hydrogen-added formula -188: ok 311 # molecule + hydrogens weight -188: ok 312 # molecular exact mass after hydrogen addition -188: ok 313 # molecular formula -188: ok 314 # molecular weight -188: ok 315 # molecular exact mass -188: ok 316 # molecular hydrogen-added formula -188: ok 317 # molecule + hydrogens weight -188: ok 318 # molecular exact mass after hydrogen addition -188: ok 319 # molecular formula -188: ok 320 # molecular weight -188: ok 321 # molecular exact mass -188: ok 322 # molecular hydrogen-added formula -188: ok 323 # molecule + hydrogens weight -188: ok 324 # molecular exact mass after hydrogen addition -188: ok 325 # molecular formula -188: ok 326 # molecular weight -188: ok 327 # molecular exact mass -188: ok 328 # molecular hydrogen-added formula -188: ok 329 # molecule + hydrogens weight -188: ok 330 # molecular exact mass after hydrogen addition -188: ok 331 # molecular formula -188: ok 332 # molecular weight -188: ok 333 # molecular exact mass -188: ok 334 # molecular hydrogen-added formula -188: ok 335 # molecule + hydrogens weight -188: ok 336 # molecular exact mass after hydrogen addition -188: ok 337 # molecular formula -188: ok 338 # molecular weight -188: ok 339 # molecular exact mass -188: ok 340 # molecular hydrogen-added formula -188: ok 341 # molecule + hydrogens weight -188: ok 342 # molecular exact mass after hydrogen addition -188: ok 343 # molecular formula -188: ok 344 # molecular weight -188: ok 345 # molecular exact mass -188: ok 346 # molecular hydrogen-added formula -188: ok 347 # molecule + hydrogens weight -188: ok 348 # molecular exact mass after hydrogen addition -188: ok 349 # molecular formula -188: ok 350 # molecular weight -188: ok 351 # molecular exact mass -188: ok 352 # molecular hydrogen-added formula -188: ok 353 # molecule + hydrogens weight -188: ok 354 # molecular exact mass after hydrogen addition -188: ok 355 # molecular formula -188: ok 356 # molecular weight -188: ok 357 # molecular exact mass -188: ok 358 # molecular hydrogen-added formula -188: ok 359 # molecule + hydrogens weight -188: ok 360 # molecular exact mass after hydrogen addition -188: ok 361 # molecular formula -188: ok 362 # molecular weight -188: ok 363 # molecular exact mass -188: ok 364 # molecular hydrogen-added formula -188: ok 365 # molecule + hydrogens weight -188: ok 366 # molecular exact mass after hydrogen addition -188: ok 367 # molecular formula -188: ok 368 # molecular weight -188: ok 369 # molecular exact mass -188: ok 370 # molecular hydrogen-added formula -188: ok 371 # molecule + hydrogens weight -188: ok 372 # molecular exact mass after hydrogen addition -188: ok 373 # molecular formula -188: ok 374 # molecular weight -188: ok 375 # molecular exact mass -188: ok 376 # molecular hydrogen-added formula -188: ok 377 # molecule + hydrogens weight -188: ok 378 # molecular exact mass after hydrogen addition -188: ok 379 # molecular formula -188: ok 380 # molecular weight -188: ok 381 # molecular exact mass -188: ok 382 # molecular hydrogen-added formula -188: ok 383 # molecule + hydrogens weight -188: ok 384 # molecular exact mass after hydrogen addition -188: ok 385 # molecular formula -188: ok 386 # molecular weight -188: ok 387 # molecular exact mass -188: ok 388 # molecular hydrogen-added formula -188: ok 389 # molecule + hydrogens weight -188: ok 390 # molecular exact mass after hydrogen addition -188: ok 391 # molecular formula -188: ok 392 # molecular weight -188: ok 393 # molecular exact mass -188: ok 394 # molecular hydrogen-added formula -188: ok 395 # molecule + hydrogens weight -188: ok 396 # molecular exact mass after hydrogen addition -188: ok 397 # molecular formula -188: ok 398 # molecular weight -188: ok 399 # molecular exact mass -188: ok 400 # molecular hydrogen-added formula -188: ok 401 # molecule + hydrogens weight -188: ok 402 # molecular exact mass after hydrogen addition -188: ok 403 # molecular formula -188: ok 404 # molecular weight -188: ok 405 # molecular exact mass -188: ok 406 # molecular hydrogen-added formula -188: ok 407 # molecule + hydrogens weight -188: ok 408 # molecular exact mass after hydrogen addition -188: ok 409 # molecular formula -188: ok 410 # molecular weight -188: ok 411 # molecular exact mass -188: ok 412 # molecular hydrogen-added formula -188: ok 413 # molecule + hydrogens weight -188: ok 414 # molecular exact mass after hydrogen addition -188: ok 415 # molecular formula -188: ok 416 # molecular weight -188: ok 417 # molecular exact mass -188: ok 418 # molecular hydrogen-added formula -188: ok 419 # molecule + hydrogens weight -188: ok 420 # molecular exact mass after hydrogen addition -188: ok 421 # molecular formula -188: ok 422 # molecular weight -188: ok 423 # molecular exact mass -188: ok 424 # molecular hydrogen-added formula -188: ok 425 # molecule + hydrogens weight -188: ok 426 # molecular exact mass after hydrogen addition -188: ok 427 # molecular formula -188: ok 428 # molecular weight -188: ok 429 # molecular exact mass -188: ok 430 # molecular hydrogen-added formula -188: ok 431 # molecule + hydrogens weight -188: ok 432 # molecular exact mass after hydrogen addition -188: ok 433 # molecular formula -188: ok 434 # molecular weight -188: ok 435 # molecular exact mass -188: ok 436 # molecular hydrogen-added formula -188: ok 437 # molecule + hydrogens weight -188: ok 438 # molecular exact mass after hydrogen addition -188: ok 439 # molecular formula -188: ok 440 # molecular weight -188: ok 441 # molecular exact mass -188: ok 442 # molecular hydrogen-added formula -188: ok 443 # molecule + hydrogens weight -188: ok 444 # molecular exact mass after hydrogen addition -188: ok 445 # molecular formula -188: ok 446 # molecular weight -188: ok 447 # molecular exact mass -188: ok 448 # molecular hydrogen-added formula -188: ok 449 # molecule + hydrogens weight -188: ok 450 # molecular exact mass after hydrogen addition -188: ok 451 # molecular formula -188: ok 452 # molecular weight -188: ok 453 # molecular exact mass -188: ok 454 # molecular hydrogen-added formula -188: ok 455 # molecule + hydrogens weight -188: ok 456 # molecular exact mass after hydrogen addition -188: ok 457 # molecular formula -188: ok 458 # molecular weight 185: vdw ( 13.658, 0.216, 1.791) ( 13.659, 0.216, 1.791) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 60 ( -8.554, -15.355, 43.314) ( -8.551, -15.353, 43.328) ( 0.03, 0.02, 0.03) @@ -62359,187 +54628,2903 @@ 185: vdw (-16.374, 25.776, 19.481) (-16.373, 25.777, 19.481) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 66 (-25.698, 36.326, -3.779) (-25.695, 36.340, -3.776) ( 0.01, 0.04, 0.08) -188: ok 459 # molecular exact mass -188: ok 460 # molecular hydrogen-added formula -188: ok 461 # molecule + hydrogens weight -188: ok 462 # molecular exact mass after hydrogen addition -188: ok 463 # molecular formula -188: ok 464 # molecular weight -188: ok 465 # molecular exact mass -188: ok 466 # molecular hydrogen-added formula -188: ok 467 # molecule + hydrogens weight -188: ok 468 # molecular exact mass after hydrogen addition -188: ok 469 # molecular formula -188: ok 470 # molecular weight -188: ok 471 # molecular exact mass -188: ok 472 # molecular hydrogen-added formula -188: ok 473 # molecule + hydrogens weight -188: ok 474 # molecular exact mass after hydrogen addition -188: ok 475 # molecular formula -188: ok 476 # molecular weight -188: ok 477 # molecular exact mass -188: ok 478 # molecular hydrogen-added formula -188: ok 479 # molecule + hydrogens weight -188: ok 480 # molecular exact mass after hydrogen addition -188: ok 481 # molecular formula -188: ok 482 # molecular weight -188: ok 483 # molecular exact mass -188: ok 484 # molecular hydrogen-added formula -188: ok 485 # molecule + hydrogens weight -188: ok 486 # molecular exact mass after hydrogen addition -188: ok 487 # molecular formula -188: ok 488 # molecular weight -188: ok 489 # molecular exact mass -188: ok 490 # molecular hydrogen-added formula -188: ok 491 # molecule + hydrogens weight -188: ok 492 # molecular exact mass after hydrogen addition -188: ok 493 # molecular formula -188: ok 494 # molecular weight -188: ok 495 # molecular exact mass -188: ok 496 # molecular hydrogen-added formula -188: ok 497 # molecule + hydrogens weight -188: ok 498 # molecular exact mass after hydrogen addition -188: ok 499 # molecular formula -188: ok 500 # molecular weight -188: ok 501 # molecular exact mass -188: ok 502 # molecular hydrogen-added formula -188: ok 503 # molecule + hydrogens weight -188: ok 504 # molecular exact mass after hydrogen addition -188: ok 505 # molecular formula -188: ok 506 # molecular weight -188: ok 507 # molecular exact mass -188: ok 508 # molecular hydrogen-added formula -188: ok 509 # molecule + hydrogens weight -188: ok 510 # molecular exact mass after hydrogen addition -188: ok 511 # molecular formula -188: ok 512 # molecular weight -188: ok 513 # molecular exact mass -188: ok 514 # molecular hydrogen-added formula -188: ok 515 # molecule + hydrogens weight -188: ok 516 # molecular exact mass after hydrogen addition -188: ok 517 # molecular formula -188: ok 518 # molecular weight -188: ok 519 # molecular exact mass -188: ok 520 # molecular hydrogen-added formula -188: ok 521 # molecule + hydrogens weight -188: ok 522 # molecular exact mass after hydrogen addition -188: ok 523 # molecular formula -188: ok 524 # molecular weight -188: ok 525 # molecular exact mass -188: ok 526 # molecular hydrogen-added formula -188: ok 527 # molecule + hydrogens weight -188: ok 528 # molecular exact mass after hydrogen addition -188: ok 529 # molecular formula -188: ok 530 # molecular weight -188: ok 531 # molecular exact mass -188: ok 532 # molecular hydrogen-added formula -188: ok 533 # molecule + hydrogens weight -188: ok 534 # molecular exact mass after hydrogen addition -188: ok 535 # molecular formula -188: ok 536 # molecular weight -188: ok 537 # molecular exact mass -188: ok 538 # molecular hydrogen-added formula -188: ok 539 # molecule + hydrogens weight -188: ok 540 # molecular exact mass after hydrogen addition -188: ok 541 # molecular formula -188: ok 542 # molecular weight -188: ok 543 # molecular exact mass -188: ok 544 # molecular hydrogen-added formula -188: ok 545 # molecule + hydrogens weight -188: ok 546 # molecular exact mass after hydrogen addition -188: ok 547 # molecular formula -188: ok 548 # molecular weight -188: ok 549 # molecular exact mass -188: ok 550 # molecular hydrogen-added formula -188: ok 551 # molecule + hydrogens weight -188: ok 552 # molecular exact mass after hydrogen addition -188: ok 553 # molecular formula -188: ok 554 # molecular weight -188: ok 555 # molecular exact mass -188: ok 556 # molecular hydrogen-added formula -188: ok 557 # molecule + hydrogens weight -188: ok 558 # molecular exact mass after hydrogen addition -188: ok 559 # molecular formula -188: ok 560 # molecular weight -188: ok 561 # molecular exact mass -188: ok 562 # molecular hydrogen-added formula -188: ok 563 # molecule + hydrogens weight -188: ok 564 # molecular exact mass after hydrogen addition -188: ok 565 # molecular formula -188: ok 566 # molecular weight -188: ok 567 # molecular exact mass -188: ok 568 # molecular hydrogen-added formula -188: ok 569 # molecule + hydrogens weight -188: ok 570 # molecular exact mass after hydrogen addition -188: ok 571 # molecular formula -188: ok 572 # molecular weight -188: ok 573 # molecular exact mass -188: ok 574 # molecular hydrogen-added formula -188: ok 575 # molecule + hydrogens weight -188: ok 576 # molecular exact mass after hydrogen addition -188: ok 577 # molecular formula -188: ok 578 # molecular weight -188: ok 579 # molecular exact mass -188: ok 580 # molecular hydrogen-added formula -188: ok 581 # molecule + hydrogens weight -188: ok 582 # molecular exact mass after hydrogen addition -188: ok 583 # molecular formula -188: ok 584 # molecular weight -188: ok 585 # molecular exact mass -188: ok 586 # molecular hydrogen-added formula -188: ok 587 # molecule + hydrogens weight -188: ok 588 # molecular exact mass after hydrogen addition -188: ok 589 # molecular formula -188: ok 590 # molecular weight -188: ok 591 # molecular exact mass -188: ok 592 # molecular hydrogen-added formula -188: ok 593 # molecule + hydrogens weight -188: ok 594 # molecular exact mass after hydrogen addition -188: ok 595 # molecular formula -188: ok 596 # molecular weight -188: ok 597 # molecular exact mass -188: ok 598 # molecular hydrogen-added formula -188: ok 599 # molecule + hydrogens weight -188: ok 600 # molecular exact mass after hydrogen addition -188: ok 601 # molecular formula -188: ok 602 # molecular weight -188: ok 603 # molecular exact mass -188: ok 604 # molecular hydrogen-added formula -188: ok 605 # molecule + hydrogens weight -188: ok 606 # molecular exact mass after hydrogen addition -188: ok 607 # molecular formula -188: ok 608 # molecular weight -188: ok 609 # molecular exact mass -188: ok 610 # molecular hydrogen-added formula -188: ok 611 # molecule + hydrogens weight -188: ok 612 # molecular exact mass after hydrogen addition -188: ok 613 # molecular formula -188: ok 614 # molecular weight -188: ok 615 # molecular exact mass -188: ok 616 # molecular hydrogen-added formula -188: ok 617 # molecule + hydrogens weight -188: ok 618 # molecular exact mass after hydrogen addition -188: ok 619 # molecular formula -188: ok 620 # molecular weight -188: ok 621 # molecular exact mass -188: ok 622 # molecular hydrogen-added formula -188: ok 623 # molecule + hydrogens weight -188: ok 624 # molecular exact mass after hydrogen addition -188: ok 625 # molecular formula -188: ok 626 # molecular weight -188: ok 627 # molecular exact mass -188: ok 628 # molecular hydrogen-added formula -188: ok 629 # molecule + hydrogens weight -188: ok 630 # molecular exact mass after hydrogen addition -188: ok 631 # molecular formula -188: ok 632 # molecular weight -188: ok 633 # molecular exact mass -188: ok 634 # molecular hydrogen-added formula -188: ok 635 # molecule + hydrogens weight -188: ok 636 # molecular exact mass after hydrogen addition -188: ok 637 # molecular formula -188: ok 638 # molecular weight -188: ok 639 # molecular exact mass +185: bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02) +185: angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01) +185: torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-32.424, -9.969, 27.160) (-32.423, -9.968, 27.160) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 67 ( 4.802, 42.782, -15.312) ( 4.806, 42.796, -15.309) ( 0.08, 0.03, 0.02) +185: bond ( -3.755, 36.643, -1.571) ( -3.755, 36.657, -1.571) ( 0.00, 0.04, 0.01) +185: angle ( 5.815, 1.377, 18.212) ( 5.818, 1.377, 18.214) ( 0.05, 0.00, 0.01) +185: torsion ( 4.474, -0.552, -23.574) ( 4.474, -0.552, -23.573) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.731, 5.314, -8.379) ( -1.731, 5.314, -8.379) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 68 ( 18.600, -41.214, -25.758) ( 18.605, -41.210, -25.746) ( 0.03, 0.01, 0.05) +185: bond ( 9.516, -9.512, -29.381) ( 9.517, -9.511, -29.370) ( 0.01, 0.01, 0.04) +185: angle ( 10.913, -9.288, 6.544) ( 10.916, -9.286, 6.544) ( 0.03, 0.02, 0.01) +185: torsion ( 3.658, -33.517, 12.039) ( 3.658, -33.516, 12.039) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.487, 11.103, -14.960) ( -5.487, 11.103, -14.960) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 69 ( 24.242, 10.836, 42.437) ( 24.248, 10.842, 42.448) ( 0.02, 0.06, 0.02) +185: bond (-19.615, 22.847, 35.171) (-19.613, 22.851, 35.179) ( 0.01, 0.01, 0.02) +185: angle ( 7.226, -17.693, 15.520) ( 7.229, -17.691, 15.521) ( 0.03, 0.01, 0.01) +185: torsion ( 38.219, -14.554, 30.761) ( 38.219, -14.554, 30.762) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.588, 20.236, -39.015) ( -1.586, 20.237, -39.014) ( 0.07, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 70 (-41.118, 22.843, -11.862) (-41.111, 22.847, -11.852) ( 0.02, 0.02, 0.08) +185: bond (-18.980, 5.841, -25.923) (-18.975, 5.841, -25.914) ( 0.02, 0.01, 0.03) +185: angle ( 2.186, -11.955, -4.297) ( 2.188, -11.952, -4.296) ( 0.08, 0.02, 0.02) +185: torsion (-23.335, 16.633, 20.836) (-23.334, 16.633, 20.836) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.990, 12.324, -2.478) ( -0.989, 12.325, -2.478) ( 0.05, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 71 (-22.526, -19.580, 14.759) (-22.514, -19.576, 14.763) ( 0.05, 0.02, 0.03) +185: bond (-32.343, -13.094, 11.917) (-32.332, -13.092, 11.919) ( 0.03, 0.01, 0.01) +185: angle ( -3.695, -21.026, -33.117) ( -3.694, -21.024, -33.115) ( 0.01, 0.01, 0.01) +185: torsion ( 2.069, -3.141, 2.162) ( 2.069, -3.141, 2.162) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 11.442, 17.681, 33.797) ( 11.443, 17.681, 33.797) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04) +185: bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02) +185: angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00) +185: torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 73 (-17.606, 34.717, -4.281) (-17.603, 34.731, -4.278) ( 0.02, 0.04, 0.08) +185: bond ( -4.935, 45.959, -3.462) ( -4.935, 45.973, -3.463) ( 0.00, 0.03, 0.00) +185: angle ( 15.380, -0.530, -28.957) ( 15.382, -0.530, -28.955) ( 0.01, 0.00, 0.01) +185: torsion ( -3.445, -0.437, -0.896) ( -3.445, -0.437, -0.896) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-24.606, -10.275, 29.035) (-24.605, -10.275, 29.036) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 74 (-49.166, -29.527, -81.473) (-49.157, -29.524, -81.458) ( 0.02, 0.01, 0.02) +185: bond (-44.679, -30.815, -66.485) (-44.673, -30.812, -66.471) ( 0.01, 0.01, 0.02) +185: angle ( 32.405, 13.263, -27.929) ( 32.406, 13.263, -27.927) ( 0.01, 0.00, 0.01) +185: torsion ( 0.186, -0.363, 0.043) ( 0.186, -0.363, 0.043) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-37.078, -11.611, 12.897) (-37.076, -11.611, 12.897) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 22 # gradients +185: ok 23 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (471.070, -527.809, 235.674) (471.068, -527.650, 235.807) ( 0.00, 0.03, 0.06) +185: bond (282.282, -338.460, 183.324) (282.308, -338.434, 183.329) ( 0.01, 0.01, 0.00) +185: angle (223.482, -162.837, 60.542) (223.499, -162.822, 60.544) ( 0.01, 0.01, 0.00) +185: torsion ( 6.514, -3.017, -7.176) ( 6.516, -3.014, -7.160) ( 0.02, 0.07, 0.23) +185: oop ( 0.299, -0.686, -0.777) ( 0.251, -0.571, -0.667) ( 1.43, 7.90, 8.55) +185: vdw (-41.507, -22.810, -0.239) (-41.506, -22.810, -0.239) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-37.678, 495.727, -93.390) (-37.527, 495.643, -93.793) ( 0.40, 0.02, 0.43) +185: bond (181.430, 258.233, -39.725) (181.458, 258.263, -39.721) ( 0.02, 0.01, 0.01) +185: angle (-176.405, 185.504, -106.176) (-176.388, 185.515, -106.173) ( 0.01, 0.01, 0.00) +185: torsion (-15.467, 17.518, 74.486) (-15.466, 17.520, 74.506) ( 0.01, 0.01, 0.03) +185: oop ( -0.647, 0.819, 2.707) ( -0.545, 0.691, 2.277) ( 6.61, 10.54, 15.86) +185: vdw (-26.588, 33.653, -24.682) (-26.586, 33.653, -24.682) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-70.571, 413.449, -6.654) (-70.580, 413.518, -6.036) ( 0.01, 0.02, 9.28) +185: bond ( 24.585, 49.198, 0.771) ( 24.613, 49.244, 0.772) ( 0.12, 0.09, 0.05) +185: angle (-71.834, 356.155, -23.113) (-71.810, 356.171, -23.113) ( 0.03, 0.00, 0.00) +185: torsion ( -9.725, 14.444, 21.224) ( -9.725, 14.444, 21.230) ( 0.00, 0.00, 0.03) +185: oop ( 0.353, -0.045, -3.367) ( 0.290, -0.039, -2.757) ( 2.19, 0.03, 18.12) +185: vdw (-13.950, -6.302, -2.168) (-13.949, -6.301, -2.168) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49) +185: bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01) +185: angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04) +185: torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09) +185: oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72) +185: vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-63.482, -7.984, -114.601) (-63.515, -7.856, -114.371) ( 0.05, 1.60, 0.20) +185: bond ( 1.526, 54.724, -23.955) ( 1.527, 54.752, -23.950) ( 0.02, 0.05, 0.02) +185: angle (-57.069, -2.678, -9.760) (-57.061, -2.678, -9.760) ( 0.02, 0.00, 0.00) +185: torsion ( 17.384, -39.452, -89.086) ( 17.384, -39.451, -89.083) ( 0.00, 0.00, 0.00) +185: oop ( 0.236, -0.536, -1.211) ( 0.194, -0.438, -0.990) ( 1.02, 5.24, 18.26) +185: vdw (-25.559, -20.041, 9.411) (-25.558, -20.041, 9.411) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-324.748, -239.216, 64.079) (-324.734, -239.089, 64.310) ( 0.00, 0.05, 0.36) +185: bond (-298.909, -143.325, 5.907) (-298.880, -143.297, 5.912) ( 0.01, 0.02, 0.09) +185: angle (-31.422, -42.662, 11.915) (-31.404, -42.647, 11.917) ( 0.06, 0.03, 0.02) +185: torsion ( -4.860, 10.627, 20.995) ( -4.860, 10.630, 21.019) ( 0.01, 0.02, 0.12) +185: oop ( 0.233, -0.526, -1.282) ( 0.197, -0.445, -1.083) ( 0.83, 4.26, 15.52) +185: vdw ( 10.211, -63.330, 26.545) ( 10.214, -63.330, 26.545) ( 0.03, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (-237.204, 105.160, -7.206) (-237.068, 105.024, -7.751) ( 0.06, 0.13, 7.56) +185: bond (-276.789, 151.802, -85.378) (-276.753, 151.831, -85.372) ( 0.01, 0.02, 0.01) +185: angle ( 62.975, -107.332, 44.691) ( 62.994, -107.313, 44.693) ( 0.03, 0.02, 0.00) +185: torsion ( -8.959, 9.460, 46.715) ( -8.959, 9.463, 46.741) ( 0.00, 0.03, 0.06) +185: oop ( -0.441, 0.992, 3.150) ( -0.362, 0.805, 2.572) ( 3.48, 18.47, 18.37) +185: vdw (-13.990, 50.238, -16.384) (-13.988, 50.238, -16.384) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 ( 12.867, 56.253, 18.035) ( 12.903, 56.306, 18.097) ( 0.28, 0.09, 0.34) +185: bond (-13.555, 39.305, -14.952) (-13.526, 39.328, -14.949) ( 0.21, 0.06, 0.02) +185: angle ( 3.621, 68.824, -22.507) ( 3.631, 68.838, -22.505) ( 0.29, 0.02, 0.01) +185: torsion ( -4.379, 10.462, 32.449) ( -4.379, 10.465, 32.470) ( 0.01, 0.02, 0.06) +185: oop ( 0.027, -0.075, -0.222) ( 0.023, -0.063, -0.185) ( 0.01, 0.09, 0.80) +185: vdw ( 27.152, -62.265, 23.266) ( 27.153, -62.263, 23.266) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (193.905, -249.150, 113.403) (193.722, -248.655, 114.753) ( 0.09, 0.20, 1.19) +185: bond (187.582, -203.883, 60.781) (187.623, -203.848, 60.788) ( 0.02, 0.02, 0.01) +185: angle (-37.635, -20.082, 257.774) (-37.622, -20.065, 257.781) ( 0.04, 0.08, 0.00) +185: torsion ( 45.057, -48.667, -185.202) ( 45.058, -48.665, -185.184) ( 0.00, 0.00, 0.01) +185: oop ( 1.431, -2.502, -7.557) ( 1.193, -2.061, -6.238) (16.62, 17.62, 17.45) +185: vdw ( -2.531, 25.983, -12.393) ( -2.531, 25.984, -12.393) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 13.498, 89.796, -22.035) ( 13.513, 89.914, -21.812) ( 0.11, 0.13, 1.01) +185: bond ( 14.795, -92.389, 33.934) ( 14.825, -92.367, 33.938) ( 0.20, 0.02, 0.01) +185: angle ( -4.599, 137.077, -47.403) ( -4.589, 137.093, -47.401) ( 0.21, 0.01, 0.00) +185: torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08) +185: oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10) +185: vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54) +185: bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17) +185: angle (-195.311, 7.602, -92.894) (-195.293, 7.618, -92.891) ( 0.01, 0.22, 0.00) +185: torsion ( 9.228, -10.620, 14.738) ( 9.228, -10.617, 14.754) ( 0.01, 0.02, 0.11) +185: oop ( -2.539, 2.424, -11.214) ( -1.716, 1.642, -7.615) (32.39, 32.27, 32.09) +185: vdw ( 34.418, 16.088, -10.432) ( 34.419, 16.089, -10.432) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-10.655, -5.268, 33.617) (-10.638, -5.289, 33.534) ( 0.16, 0.39, 0.25) +185: bond ( -0.711, -13.338, 5.041) ( -0.711, -13.325, 5.043) ( 0.01, 0.10, 0.04) +185: angle (-13.750, 0.175, -1.474) (-13.746, 0.175, -1.474) ( 0.03, 0.00, 0.01) +185: torsion ( -5.404, 15.649, 40.584) ( -5.404, 15.650, 40.588) ( 0.00, 0.00, 0.01) +185: oop ( -0.079, 0.232, 0.602) ( -0.067, 0.198, 0.513) ( 0.09, 0.80, 5.37) +185: vdw ( 9.289, -7.986, -11.136) ( 9.290, -7.986, -11.136) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 ( 66.427, -38.297, 22.022) ( 66.501, -38.326, 21.831) ( 0.11, 0.08, 0.86) +185: bond (-74.778, 101.329, -42.944) (-74.750, 101.356, -42.940) ( 0.04, 0.03, 0.01) +185: angle (122.829, -85.985, 43.246) (122.846, -85.974, 43.248) ( 0.01, 0.01, 0.00) +185: torsion ( -0.391, -1.784, -5.935) ( -0.390, -1.782, -5.918) ( 0.01, 0.11, 0.29) +185: oop ( -0.156, 0.401, 1.216) ( -0.129, 0.331, 1.004) ( 0.42, 2.81, 17.45) +185: vdw ( 18.922, -52.258, 26.438) ( 18.925, -52.258, 26.438) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 ( 3.198, 9.195, -4.323) ( 3.204, 9.206, -4.326) ( 0.19, 0.12, 0.07) +185: bond ( 0.210, 14.965, -4.957) ( 0.211, 14.979, -4.956) ( 0.00, 0.09, 0.03) +185: angle (-14.465, -0.365, -1.719) (-14.461, -0.365, -1.719) ( 0.03, 0.00, 0.00) +185: torsion ( 0.130, -0.332, -1.002) ( 0.130, -0.332, -0.997) ( 0.00, 0.02, 0.45) +185: oop ( -0.007, 0.018, 0.053) ( -0.006, 0.015, 0.044) ( 0.00, 0.01, 0.05) +185: vdw ( 17.329, -5.091, 3.301) ( 17.330, -5.090, 3.301) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 17.048, -54.468, 19.577) ( 17.058, -54.447, 19.617) ( 0.06, 0.04, 0.21) +185: bond ( 38.909, -24.186, 13.345) ( 38.921, -24.181, 13.346) ( 0.03, 0.02, 0.01) +185: angle ( 26.991, 38.282, -9.354) ( 26.993, 38.285, -9.354) ( 0.01, 0.01, 0.00) +185: torsion ( 1.051, -2.570, -7.725) ( 1.051, -2.570, -7.722) ( 0.01, 0.01, 0.04) +185: oop ( 0.031, -0.077, -0.230) ( 0.026, -0.065, -0.195) ( 0.02, 0.09, 0.82) +185: vdw (-49.934, -65.917, 23.541) (-49.933, -65.916, 23.542) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (278.663, 5.967, 262.660) (278.204, 9.369, 253.668) ( 0.16, 57.02, 3.42) +185: bond (180.951, 70.243, 137.128) (180.987, 70.270, 137.138) ( 0.02, 0.04, 0.01) +185: angle ( 82.812, -42.011, 198.186) ( 82.825, -41.995, 198.196) ( 0.02, 0.04, 0.01) +185: torsion ( 18.286, -3.713, -101.874) ( 18.286, -3.712, -101.868) ( 0.00, 0.03, 0.01) +185: oop ( 1.318, -11.030, 27.670) ( 0.809, -7.673, 18.651) (38.58, 30.44, 32.59) +185: vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14) +183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) +183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) +183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) +183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) +183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) +183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) +183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) +183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) +183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) +183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) +183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) +183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) +183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) +183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) +183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) +183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) +183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) +183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) +183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) +183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) +183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) +183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) +183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) +183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) +183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) +183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) +183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) +183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) +183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) +183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) +183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) +183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) +183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) +183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) +183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) +183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) +183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) +183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) +183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) +183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) +183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) +183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) +183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) +185: bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02) +185: angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00) +185: torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06) +185: oop ( -0.470, 0.957, 2.442) ( -0.392, 0.785, 2.004) ( 3.68, 16.40, 17.91) +185: vdw (-21.064, 35.661, -13.103) (-21.063, 35.661, -13.103) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (-42.175, -64.158, 24.966) (-42.160, -64.153, 24.962) ( 0.04, 0.01, 0.02) +185: bond ( 13.563, -8.815, 6.597) ( 13.572, -8.811, 6.599) ( 0.07, 0.04, 0.03) +185: angle (-45.163, -62.520, 9.406) (-45.161, -62.517, 9.406) ( 0.00, 0.00, 0.00) +185: torsion ( -4.924, 6.352, 18.603) ( -4.924, 6.352, 18.606) ( 0.01, 0.01, 0.02) +185: oop ( -0.021, 0.027, 0.078) ( -0.018, 0.023, 0.068) ( 0.01, 0.01, 0.08) +185: vdw ( -5.630, 0.799, -9.718) ( -5.629, 0.800, -9.718) ( 0.02, 0.10, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( 67.449, -41.898, -169.761) ( 67.635, -43.654, -167.348) ( 0.28, 4.19, 1.42) +185: bond ( 97.077, -132.695, -184.757) ( 97.096, -132.670, -184.735) ( 0.02, 0.02, 0.01) +185: angle ( 16.888, 31.742, -3.539) ( 16.903, 31.755, -3.528) ( 0.09, 0.04, 0.33) +185: torsion (-24.977, 16.521, -6.853) (-24.976, 16.522, -6.851) ( 0.01, 0.01, 0.03) +185: oop ( -0.353, 5.757, -7.625) ( -0.205, 3.961, -5.249) ( 5.25, 31.20, 31.17) +185: vdw (-21.185, 36.777, 33.015) (-21.184, 36.777, 33.015) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-42.589, 167.344, -55.096) (-43.025, 166.640, -51.907) ( 1.02, 0.42, 5.79) +185: bond (-111.773, 201.469, -32.121) (-111.748, 201.491, -32.102) ( 0.02, 0.01, 0.06) +185: angle ( 5.513, -26.008, -36.202) ( 5.527, -25.993, -36.190) ( 0.24, 0.06, 0.03) +185: torsion ( -0.714, -9.763, 60.169) ( -0.713, -9.761, 60.171) ( 0.06, 0.02, 0.00) +185: oop ( 1.667, 2.637, -9.518) ( 1.190, 1.892, -6.363) (28.60, 28.23, 33.15) +185: vdw ( 62.718, -0.991, -37.423) ( 62.719, -0.989, -37.423) ( 0.00, 0.21, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (-33.512, 23.063, -3.966) (-33.501, 23.071, -3.963) ( 0.03, 0.03, 0.09) +185: bond (-31.077, 20.848, -2.732) (-31.067, 20.852, -2.732) ( 0.03, 0.02, 0.00) +185: angle (-15.774, -26.485, -22.772) (-15.773, -26.483, -22.770) ( 0.01, 0.01, 0.01) +185: torsion ( 2.488, 4.108, 3.058) ( 2.488, 4.108, 3.058) ( 0.00, 0.00, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 10.851, 24.593, 18.480) ( 10.851, 24.594, 18.480) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 ( 10.571, -19.110, 36.550) ( 10.574, -19.105, 36.563) ( 0.03, 0.03, 0.04) +185: bond ( 2.555, -9.282, 29.641) ( 2.555, -9.281, 29.653) ( 0.00, 0.01, 0.04) +185: angle ( 9.571, -6.146, -2.748) ( 9.573, -6.143, -2.747) ( 0.03, 0.06, 0.01) +185: torsion ( 3.442, -10.375, -3.544) ( 3.442, -10.375, -3.544) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.997, 6.693, 13.201) ( -4.997, 6.693, 13.201) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( 19.423, 7.923, 3.579) ( 19.832, 8.669, -1.831) ( 2.10, 9.42, 151.16) +185: bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07) +185: angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02) +185: torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12) +185: oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12) +185: vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( 1.060, -29.258, -33.345) ( 1.064, -29.248, -33.337) ( 0.43, 0.03, 0.02) +185: bond ( -0.887, -26.615, -23.717) ( -0.888, -26.607, -23.711) ( 0.01, 0.03, 0.03) +185: angle (-18.258, -0.087, 0.779) (-18.254, -0.086, 0.780) ( 0.02, 0.01, 0.11) +185: torsion ( 5.322, -1.135, 1.073) ( 5.323, -1.134, 1.074) ( 0.01, 0.03, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 14.883, -1.420, -11.480) ( 14.883, -1.420, -11.480) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 13.145, 18.444, 16.037) ( 11.955, 21.723, 11.825) ( 9.06, 17.78, 26.26) +185: bond (-94.231, 40.802, 117.863) (-94.212, 40.826, 117.885) ( 0.02, 0.06, 0.02) +185: angle ( 50.490, 12.886, -87.023) ( 50.504, 12.899, -87.011) ( 0.03, 0.10, 0.01) +185: torsion ( 8.637, -1.660, -3.054) ( 8.638, -1.660, -3.052) ( 0.01, 0.05, 0.05) +185: oop ( 2.615, -6.878, 9.013) ( 1.389, -3.638, 4.766) (46.87, 47.11, 47.12) +185: vdw ( 45.634, -26.705, -20.762) ( 45.635, -26.705, -20.762) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 ( 13.802, 5.192, 43.786) ( 13.807, 5.198, 43.798) ( 0.04, 0.10, 0.03) +185: bond ( 5.791, -12.703, 30.382) ( 5.791, -12.701, 30.394) ( 0.00, 0.01, 0.04) +185: angle (-16.364, 4.009, 4.793) (-16.360, 4.012, 4.793) ( 0.02, 0.05, 0.01) +185: torsion ( -7.294, 3.616, 2.901) ( -7.294, 3.617, 2.901) ( 0.00, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 31.670, 10.269, 5.710) ( 31.670, 10.270, 5.710) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (-226.813, -179.102, 52.340) (-221.922, -183.663, 68.873) ( 2.16, 2.55, 31.59) +185: bond (-177.616, -107.417, -25.193) (-177.588, -107.390, -25.182) ( 0.02, 0.03, 0.04) +185: angle (-45.676, -83.275, 105.305) (-45.666, -83.266, 105.315) ( 0.02, 0.01, 0.01) +185: torsion ( -6.273, -6.860, 7.241) ( -6.273, -6.860, 7.242) ( 0.01, 0.01, 0.02) +185: oop (-10.324, 9.769, -35.043) ( -5.472, 5.171, -18.531) (47.00, 47.06, 47.12) +185: vdw ( 13.077, 8.681, 0.030) ( 13.077, 8.682, 0.030) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (-14.391, 7.028, -45.466) (-14.387, 7.032, -45.454) ( 0.03, 0.07, 0.03) +185: bond ( -5.154, 13.357, -29.996) ( -5.153, 13.359, -29.984) ( 0.00, 0.02, 0.04) +185: angle ( -2.656, -8.614, -3.382) ( -2.652, -8.612, -3.381) ( 0.15, 0.02, 0.02) +185: torsion ( 3.759, -15.013, -7.335) ( 3.759, -15.012, -7.334) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.341, 17.298, -4.754) (-10.340, 17.298, -4.754) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( -5.253, 36.842, 25.540) ( -5.248, 36.851, 25.547) ( 0.08, 0.03, 0.03) +185: bond ( 2.097, 29.406, 25.397) ( 2.096, 29.414, 25.403) ( 0.01, 0.03, 0.02) +185: angle ( -4.491, -4.048, 5.055) ( -4.486, -4.047, 5.056) ( 0.09, 0.03, 0.03) +185: torsion ( -3.188, 5.779, -6.429) ( -3.188, 5.779, -6.429) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.330, 5.705, 1.517) ( 0.330, 5.705, 1.517) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 ( 35.113, -27.798, -3.420) ( 35.124, -27.791, -3.417) ( 0.03, 0.02, 0.09) +185: bond ( 33.176, -19.737, 2.161) ( 33.186, -19.733, 2.160) ( 0.03, 0.02, 0.01) +185: angle ( -3.776, -5.907, 4.053) ( -3.775, -5.904, 4.056) ( 0.02, 0.05, 0.07) +185: torsion ( 0.494, 0.030, -7.310) ( 0.494, 0.030, -7.309) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 5.219, -2.184, -2.324) ( 5.219, -2.184, -2.324) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-17.885, 11.410, -42.928) (-17.882, 11.416, -42.915) ( 0.02, 0.05, 0.03) +185: bond ( -3.438, 9.943, -31.450) ( -3.438, 9.945, -31.438) ( 0.00, 0.01, 0.04) +185: angle (-10.542, 1.949, 1.770) (-10.540, 1.953, 1.770) ( 0.02, 0.18, 0.02) +185: torsion (-10.875, 9.024, 4.044) (-10.875, 9.025, 4.044) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.970, -9.506, -17.292) ( 6.970, -9.506, -17.291) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 ( 95.444, 75.761, -29.268) ( 91.463, 76.420, -36.087) ( 4.17, 0.87, 23.30) +185: bond ( 79.454, 68.430, -40.021) ( 79.465, 68.438, -40.019) ( 0.01, 0.01, 0.01) +185: angle (-13.089, 3.160, -20.582) (-13.088, 3.162, -20.580) ( 0.01, 0.08, 0.01) +185: torsion ( 5.630, -0.653, 10.064) ( 5.630, -0.653, 10.064) ( 0.00, 0.01, 0.00) +185: oop ( 8.489, -1.389, 14.481) ( 4.494, -0.740, 7.658) (47.06, 46.69, 47.11) +185: vdw ( 14.961, 6.212, 6.789) ( 14.961, 6.213, 6.789) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (189.454, -110.770, 76.092) (189.503, -110.748, 75.776) ( 0.03, 0.02, 0.42) +185: bond ( -2.952, -17.848, 0.346) ( -2.951, -17.815, 0.346) ( 0.03, 0.18, 0.00) +185: angle (134.063, -21.890, 16.377) (134.071, -21.890, 16.377) ( 0.01, 0.00, 0.00) +185: torsion ( -5.870, 1.961, 50.922) ( -5.870, 1.961, 50.924) ( 0.00, 0.00, 0.00) +185: oop ( -0.172, 0.057, 1.440) ( -0.135, 0.044, 1.123) ( 0.65, 0.07, 21.99) +185: vdw ( 64.385, -73.050, 7.007) ( 64.387, -73.048, 7.006) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 (-114.085, -436.257, -8.826) (-114.031, -436.226, -8.959) ( 0.05, 0.01, 1.51) +185: bond (-43.893, -58.475, -1.380) (-43.862, -58.455, -1.379) ( 0.07, 0.03, 0.06) +185: angle (-17.582, -340.487, 16.912) (-17.577, -340.471, 16.914) ( 0.03, 0.00, 0.01) +185: torsion ( 3.958, -1.494, -32.890) ( 3.958, -1.494, -32.888) ( 0.00, 0.00, 0.01) +185: oop ( -0.137, 0.049, 1.124) ( -0.120, 0.043, 0.986) ( 0.23, 0.03, 12.29) +185: vdw (-56.431, -35.849, 7.408) (-56.430, -35.849, 7.408) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 (-145.580, 277.134, -34.469) (-145.559, 277.149, -34.468) ( 0.01, 0.01, 0.00) +185: bond ( 58.595, 46.521, 3.695) ( 58.611, 46.531, 3.696) ( 0.03, 0.02, 0.01) +185: angle (-126.434, 161.100, -23.313) (-126.430, 161.103, -23.313) ( 0.00, 0.00, 0.00) +185: torsion ( 0.371, -0.199, -3.388) ( 0.371, -0.199, -3.387) ( 0.00, 0.00, 0.03) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-78.112, 69.712, -11.463) (-78.110, 69.713, -11.464) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 (-187.163, -27.561, 60.499) (-187.130, -27.545, 60.523) ( 0.02, 0.06, 0.04) +185: bond ( 15.389, -25.488, -12.365) ( 15.417, -25.476, -12.350) ( 0.18, 0.05, 0.12) +185: angle (-175.348, -38.674, 66.261) (-175.342, -38.668, 66.270) ( 0.00, 0.01, 0.01) +185: torsion (-31.171, 14.161, 5.951) (-31.172, 14.159, 5.949) ( 0.00, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.967, 22.439, 0.652) ( 3.967, 22.440, 0.652) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 (133.139, 15.824, 156.200) (133.159, 15.846, 156.232) ( 0.02, 0.13, 0.02) +185: bond ( 1.917, -24.367, -14.029) ( 1.935, -24.350, -14.008) ( 0.91, 0.07, 0.15) +185: angle (106.617, 4.098, 150.618) (106.621, 4.105, 150.629) ( 0.00, 0.15, 0.01) +185: torsion ( 35.985, 22.581, 18.000) ( 35.983, 22.579, 17.999) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-11.380, 13.512, 1.610) (-11.380, 13.513, 1.610) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 ( 62.861, 47.608, -92.087) ( 62.865, 47.613, -92.079) ( 0.01, 0.01, 0.01) +185: bond (-24.635, 43.305, -50.958) (-24.634, 43.309, -50.951) ( 0.01, 0.01, 0.01) +185: angle ( 70.576, 3.937, -30.777) ( 70.578, 3.938, -30.776) ( 0.00, 0.01, 0.00) +185: torsion ( 21.159, -0.459, -10.620) ( 21.158, -0.459, -10.620) ( 0.00, 0.02, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.238, 0.825, 0.267) ( -4.238, 0.825, 0.267) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 ( 19.472, -70.371, 100.393) ( 19.480, -70.369, 100.400) ( 0.04, 0.00, 0.01) +185: bond (-48.674, -18.329, 48.688) (-48.668, -18.329, 48.694) ( 0.01, 0.00, 0.01) +185: angle ( 53.644, -47.965, 35.561) ( 53.645, -47.964, 35.563) ( 0.00, 0.00, 0.00) +185: torsion ( 18.791, -9.332, 15.268) ( 18.791, -9.332, 15.268) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.289, 5.255, 0.875) ( -4.289, 5.255, 0.875) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 40 ( -2.451, 37.590, -114.230) ( -2.447, 37.597, -114.225) ( 0.18, 0.02, 0.00) +185: bond ( 38.547, 52.842, -29.733) ( 38.551, 52.849, -29.730) ( 0.01, 0.01, 0.01) +185: angle (-35.447, -11.705, -66.772) (-35.446, -11.705, -66.769) ( 0.00, 0.00, 0.00) +185: torsion ( -8.694, -5.083, -20.310) ( -8.695, -5.083, -20.310) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.143, 1.536, 2.584) ( 3.143, 1.537, 2.584) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 41 (-53.959, -84.045, 72.544) (-53.957, -84.043, 72.557) ( 0.00, 0.00, 0.02) +185: bond ( 13.120, -10.545, 68.597) ( 13.120, -10.545, 68.610) ( 0.00, 0.00, 0.02) +185: angle (-50.377, -58.390, 0.659) (-50.376, -58.387, 0.659) ( 0.00, 0.00, 0.00) +185: torsion (-20.091, -17.796, 1.107) (-20.091, -17.796, 1.107) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.390, 2.685, 2.181) ( 3.390, 2.685, 2.181) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 42 ( 24.269, 89.804, -56.022) ( 24.271, 89.808, -56.009) ( 0.00, 0.01, 0.02) +185: bond ( 17.871, 1.513, -55.564) ( 17.872, 1.513, -55.552) ( 0.01, 0.02, 0.02) +185: angle ( -5.898, 61.600, -0.220) ( -5.897, 61.605, -0.220) ( 0.01, 0.01, 0.00) +185: torsion ( 11.599, 28.029, 4.495) ( 11.598, 28.029, 4.494) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.697, -1.338, -4.732) ( 0.697, -1.338, -4.732) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 24 # gradients +185: ok 25 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-105.174, -144.268, -14.253) (-105.139, -144.236, -14.237) ( 0.03, 0.02, 0.11) +185: bond ( 10.278, -33.838, -0.603) ( 10.305, -33.816, -0.603) ( 0.26, 0.06, 0.04) +185: angle (-116.113, -109.997, -17.391) (-116.106, -109.987, -17.391) ( 0.01, 0.01, 0.00) +185: torsion ( -0.359, -0.205, 3.663) ( -0.358, -0.205, 3.677) ( 0.01, 0.00, 0.39) +185: oop ( -0.004, -0.003, 0.036) ( -0.004, -0.003, 0.037) ( 0.00, 0.00, 0.00) +185: vdw ( 1.024, -0.225, 0.043) ( 1.024, -0.225, 0.043) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (153.731, -28.974, 22.362) (153.756, -28.939, 22.490) ( 0.02, 0.12, 0.57) +185: bond (164.318, -90.976, 13.729) (164.344, -90.949, 13.730) ( 0.02, 0.03, 0.01) +185: angle ( -2.354, 65.055, 3.163) ( -2.344, 65.069, 3.163) ( 0.43, 0.02, 0.01) +185: torsion ( -0.759, -0.446, 6.049) ( -0.759, -0.446, 6.069) ( 0.02, 0.00, 0.32) +185: oop ( 0.070, 0.034, -0.590) ( 0.057, 0.028, -0.483) ( 0.09, 0.02, 6.34) +185: vdw ( -7.543, -2.641, 0.012) ( -7.543, -2.641, 0.012) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-196.107, 57.985, 24.397) (-196.048, 58.038, 24.240) ( 0.03, 0.09, 0.64) +185: bond (-125.927, 114.595, -7.662) (-125.899, 114.622, -7.661) ( 0.02, 0.02, 0.02) +185: angle (-10.976, -97.837, -9.535) (-10.962, -97.823, -9.532) ( 0.13, 0.01, 0.02) +185: torsion ( -4.310, -1.339, 47.040) ( -4.310, -1.339, 47.053) ( 0.00, 0.00, 0.03) +185: oop ( -0.106, -0.070, 1.089) ( -0.090, -0.059, 0.916) ( 0.17, 0.08, 15.84) +185: vdw (-54.788, 42.635, -6.536) (-54.787, 42.636, -6.536) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( 21.003, -132.495, -21.471) ( 21.009, -132.491, -21.075) ( 0.03, 0.00, 1.85) +185: bond ( 25.927, -12.270, 1.359) ( 25.949, -12.244, 1.360) ( 0.09, 0.22, 0.03) +185: angle ( 35.206, -105.041, 15.337) ( 35.221, -105.032, 15.339) ( 0.04, 0.01, 0.01) +185: torsion ( 0.139, -0.196, -37.773) ( 0.139, -0.196, -37.760) ( 0.00, 0.00, 0.03) +185: oop ( 0.200, 0.174, -2.187) ( 0.167, 0.142, -1.805) ( 0.66, 0.55, 17.44) +185: vdw (-40.469, -15.160, 1.792) (-40.468, -15.160, 1.792) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-36.779, -70.807, -60.582) (-34.794, -71.395, -56.096) ( 5.40, 0.83, 7.41) +185: bond ( 74.777, -164.063, -84.429) ( 74.801, -164.041, -84.409) ( 0.03, 0.01, 0.02) +185: angle (-56.723, 75.522, 43.546) (-56.709, 75.538, 43.556) ( 0.02, 0.02, 0.02) +185: torsion ( 3.568, -6.797, -17.456) ( 3.568, -6.798, -17.454) ( 0.00, 0.01, 0.01) +185: oop ( -4.447, 1.389, -10.142) ( -2.501, 0.762, -5.688) (43.75, 45.13, 43.92) +185: vdw (-53.954, 23.142, 7.899) (-53.953, 23.143, 7.899) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 69.444, 172.988, -10.700) ( 69.471, 173.014, -10.791) ( 0.04, 0.02, 0.85) +185: bond (-21.543, 30.190, -0.859) (-21.529, 30.205, -0.859) ( 0.07, 0.05, 0.02) +185: angle ( 91.827, 137.422, 14.678) ( 91.830, 137.425, 14.679) ( 0.00, 0.00, 0.01) +185: torsion ( 2.672, 2.007, -24.878) ( 2.672, 2.007, -24.874) ( 0.00, 0.00, 0.01) +185: oop ( -0.069, -0.054, 0.642) ( -0.058, -0.045, 0.545) ( 0.07, 0.05, 6.20) +185: vdw ( -3.444, 3.422, -0.282) ( -3.444, 3.422, -0.282) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 ( 54.309, 31.278, -7.125) ( 52.239, 30.102, -21.105) ( 3.81, 3.76, 196.20) +185: bond ( 77.926, 42.082, 172.758) ( 77.956, 42.113, 172.767) ( 0.04, 0.07, 0.01) +185: angle (-64.578, -12.164, -200.161) (-64.567, -12.152, -200.149) ( 0.02, 0.10, 0.01) +185: torsion ( 8.066, -4.164, -21.071) ( 8.067, -4.164, -21.071) ( 0.00, 0.00, 0.00) +185: oop ( 5.072, 2.613, 31.589) ( 2.959, 1.395, 17.586) (41.66, 46.64, 44.33) +185: vdw ( 27.823, 2.910, 9.761) ( 27.824, 2.911, 9.761) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 ( -2.798, 31.950, -24.954) ( -2.794, 31.961, -24.949) ( 0.17, 0.04, 0.02) +185: bond ( 0.865, 37.377, -18.440) ( 0.865, 37.389, -18.437) ( 0.02, 0.03, 0.01) +185: angle ( 28.069, -8.888, -16.708) ( 28.073, -8.888, -16.706) ( 0.01, 0.01, 0.01) +185: torsion ( 2.389, -0.908, -1.729) ( 2.389, -0.908, -1.730) ( 0.00, 0.01, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-34.121, 4.368, 11.923) (-34.120, 4.368, 11.924) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 ( -2.250, 12.393, 41.148) ( -2.246, 12.396, 41.161) ( 0.19, 0.02, 0.03) +185: bond ( 4.780, 4.268, 30.232) ( 4.780, 4.268, 30.245) ( 0.00, 0.00, 0.04) +185: angle ( 16.232, -17.244, -0.133) ( 16.236, -17.241, -0.133) ( 0.02, 0.02, 0.00) +185: torsion ( -5.400, 9.053, -0.424) ( -5.400, 9.053, -0.424) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-17.862, 16.316, 11.473) (-17.862, 16.317, 11.473) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 4.355, -18.419, -24.741) ( 5.319, -16.378, -20.159) (22.12, 11.08, 18.52) +185: bond (-102.642, 129.702, -111.077) (-102.623, 129.728, -111.057) ( 0.02, 0.02, 0.02) +185: angle ( 75.638, -71.325, 99.210) ( 75.652, -71.312, 99.221) ( 0.02, 0.02, 0.01) +185: torsion ( 8.695, -4.828, -10.298) ( 8.695, -4.827, -10.297) ( 0.01, 0.01, 0.01) +185: oop ( -2.278, -4.478, -10.233) ( -1.350, -2.478, -5.685) (40.72, 44.66, 44.45) +185: vdw ( 24.943, -67.490, 7.658) ( 24.944, -67.489, 7.658) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 ( 63.010, 99.225, 20.093) ( 63.056, 99.274, 19.959) ( 0.07, 0.05, 0.66) +185: bond ( 79.413, 99.565, 30.684) ( 79.432, 99.585, 30.703) ( 0.02, 0.02, 0.06) +185: angle ( -9.952, 30.935, -40.453) ( -9.940, 30.948, -40.444) ( 0.12, 0.04, 0.02) +185: torsion ( -3.372, -4.783, 32.081) ( -3.372, -4.782, 32.085) ( 0.02, 0.02, 0.01) +185: oop ( -0.063, -0.069, 0.766) ( -0.049, -0.054, 0.602) ( 0.08, 0.10, 12.59) +185: vdw ( -3.016, -26.423, -2.986) ( -3.016, -26.422, -2.986) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 ( 37.547, -27.696, 4.109) ( 37.556, -27.688, 4.113) ( 0.03, 0.03, 0.09) +185: bond ( 28.298, -24.654, -12.032) ( 28.305, -24.649, -12.031) ( 0.02, 0.02, 0.01) +185: angle ( 22.190, 33.253, -15.922) ( 22.192, 33.255, -15.920) ( 0.01, 0.01, 0.02) +185: torsion ( -2.195, -14.384, 24.305) ( -2.195, -14.384, 24.306) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.747, -21.911, 7.758) (-10.746, -21.910, 7.758) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-11.344, 26.770, 42.444) (-11.341, 26.774, 42.458) ( 0.03, 0.02, 0.03) +185: bond ( 2.456, 2.184, 29.140) ( 2.456, 2.184, 29.154) ( 0.00, 0.00, 0.05) +185: angle ( -9.382, 12.875, -0.175) ( -9.380, 12.879, -0.175) ( 0.03, 0.03, 0.00) +185: torsion (-13.673, 31.478, -1.206) (-13.673, 31.478, -1.206) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 9.254, -19.767, 14.685) ( 9.255, -19.767, 14.685) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (-22.304, 3.401, -47.032) (-22.301, 3.406, -47.020) ( 0.02, 0.14, 0.03) +185: bond ( 2.349, -14.286, -31.725) ( 2.349, -14.284, -31.714) ( 0.00, 0.02, 0.04) +185: angle ( 2.309, 3.874, -1.575) ( 2.312, 3.876, -1.575) ( 0.13, 0.05, 0.03) +185: torsion (-21.642, 16.962, -9.243) (-21.642, 16.962, -9.243) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.320, -3.149, -4.488) ( -5.320, -3.149, -4.488) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 4.077, -33.813, 26.813) ( 4.081, -33.804, 26.821) ( 0.09, 0.03, 0.03) +185: bond ( -6.848, -27.243, 24.405) ( -6.848, -27.236, 24.411) ( 0.00, 0.03, 0.02) +185: angle (-10.498, 9.945, 8.151) (-10.495, 9.946, 8.153) ( 0.03, 0.01, 0.02) +185: torsion ( 24.181, -10.781, -5.244) ( 24.181, -10.780, -5.244) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -2.757, -5.734, -0.499) ( -2.757, -5.734, -0.499) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 ( 11.733, 55.009, 10.634) ( 11.749, 55.015, 10.625) ( 0.13, 0.01, 0.09) +185: bond ( -1.222, 0.315, -0.136) ( -1.208, 0.316, -0.136) ( 1.13, 0.03, 0.00) +185: angle ( 14.081, 55.806, 4.778) ( 14.081, 55.810, 4.778) ( 0.00, 0.01, 0.00) +185: torsion ( -0.765, -0.332, 6.032) ( -0.765, -0.332, 6.036) ( 0.01, 0.00, 0.07) +185: oop ( -0.007, -0.003, 0.058) ( -0.006, -0.002, 0.045) ( 0.00, 0.00, 0.08) +185: vdw ( -0.355, -0.778, -0.098) ( -0.354, -0.778, -0.098) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 ( 10.482, -3.158, 6.402) ( 10.492, -3.140, 6.353) ( 0.10, 0.57, 0.76) +185: bond ( 0.414, -4.930, -0.217) ( 0.414, -4.915, -0.217) ( 0.01, 0.30, 0.00) +185: angle ( 12.011, 0.962, 1.115) ( 12.015, 0.962, 1.115) ( 0.03, 0.00, 0.01) +185: torsion ( -0.601, -0.285, 5.301) ( -0.601, -0.285, 5.307) ( 0.00, 0.00, 0.10) +185: oop ( -0.029, -0.013, 0.242) ( -0.022, -0.010, 0.188) ( 0.02, 0.00, 1.30) +185: vdw ( -1.313, 1.108, -0.039) ( -1.312, 1.108, -0.039) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 ( 30.780, 158.107, 64.874) ( 30.139, 157.939, 69.869) ( 2.08, 0.11, 7.70) +185: bond (-95.903, 15.782, -199.133) (-95.875, 15.805, -199.113) ( 0.03, 0.14, 0.01) +185: angle (118.197, 123.500, 291.853) (118.211, 123.516, 291.869) ( 0.01, 0.01, 0.01) +185: torsion ( -3.589, -2.850, -0.620) ( -3.588, -2.848, -0.620) ( 0.01, 0.08, 0.03) +185: oop ( 1.121, 0.814, -10.905) ( 0.437, 0.604, -5.947) (61.03, 17.03, 45.47) +185: vdw ( 10.954, 20.861, -16.321) ( 10.955, 20.862, -16.320) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07) +185: bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52) +185: angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02) +185: torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00) +185: oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00) +185: vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-154.713, -430.872, -83.506) (-155.090, -430.681, -83.227) ( 0.24, 0.04, 0.33) +185: bond (-41.612, -139.052, 9.393) (-41.596, -139.020, 9.422) ( 0.04, 0.02, 0.31) +185: angle (-177.794, -307.617, -108.703) (-177.788, -307.598, -108.689) ( 0.00, 0.01, 0.01) +185: torsion ( 9.314, 0.875, 4.567) ( 9.313, 0.875, 4.567) ( 0.01, 0.00, 0.00) +185: oop ( 2.243, -0.776, -1.306) ( 1.843, -0.636, -1.070) (17.81, 10.85, 18.03) +185: vdw ( 53.137, 15.698, 12.543) ( 53.138, 15.699, 12.543) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 ( 23.892, -31.275, 44.425) ( 23.897, -31.271, 44.438) ( 0.02, 0.01, 0.03) +185: bond ( 3.796, 4.971, 35.728) ( 3.796, 4.971, 35.742) ( 0.00, 0.00, 0.04) +185: angle ( 25.011, -40.894, 3.030) ( 25.015, -40.891, 3.030) ( 0.02, 0.01, 0.00) +185: torsion ( -1.992, -20.942, 3.124) ( -1.993, -20.942, 3.124) ( 0.03, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -2.923, 25.590, 2.541) ( -2.922, 25.591, 2.542) ( 0.04, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-51.578, 14.808, -28.254) (-51.561, 14.816, -28.214) ( 0.03, 0.05, 0.14) +185: bond ( 21.566, -14.742, 79.018) ( 21.583, -14.732, 79.046) ( 0.08, 0.07, 0.04) +185: angle (-29.990, 22.642, -44.609) (-29.981, 22.647, -44.598) ( 0.03, 0.02, 0.03) +185: torsion ( -7.402, -9.999, 0.215) ( -7.394, -9.985, 0.215) ( 0.10, 0.14, 0.00) +185: oop ( 0.114, 0.145, -0.000) ( 0.097, 0.123, -0.000) ( 0.20, 0.31, 0.00) +185: vdw (-35.866, 16.762, -62.877) (-35.865, 16.763, -62.877) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( -9.338, -0.423, -19.364) ( -9.298, -0.387, -19.323) ( 0.42, 1.55, 0.21) +185: bond (-22.601, 16.510, 33.915) (-22.583, 16.521, 33.940) ( 0.08, 0.07, 0.07) +185: angle ( 9.256, -6.399, 21.189) ( 9.262, -6.395, 21.204) ( 0.07, 0.06, 0.07) +185: torsion ( -3.635, -4.954, 0.185) ( -3.627, -4.941, 0.185) ( 0.21, 0.28, 0.00) +185: oop ( -0.037, -0.049, -0.001) ( -0.030, -0.040, -0.000) ( 0.02, 0.04, 0.00) +185: vdw ( 7.680, -5.532, -74.653) ( 7.679, -5.532, -74.651) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( 14.625, -7.992, -3.371) ( 14.695, -7.915, -3.331) ( 0.48, 0.96, 1.18) +185: bond (-19.694, 14.338, 19.140) (-19.678, 14.348, 19.169) ( 0.08, 0.07, 0.15) +185: angle (-13.808, 10.641, 1.140) (-13.800, 10.646, 1.151) ( 0.06, 0.05, 0.92) +185: torsion ( 2.277, 2.841, 0.060) ( 2.285, 2.855, 0.060) ( 0.34, 0.48, 0.00) +185: oop ( -0.215, -0.283, -0.004) ( -0.179, -0.235, -0.003) ( 0.77, 1.35, 0.00) +185: vdw ( 46.065, -35.530, -23.708) ( 46.065, -35.529, -23.707) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 11.032, -8.892, 3.661) ( 11.029, -8.910, 3.700) ( 0.03, 0.21, 1.08) +185: bond (-43.220, 33.860, -7.922) (-43.203, 33.871, -7.894) ( 0.04, 0.03, 0.35) +185: angle ( 5.370, -2.751, -38.560) ( 5.378, -2.746, -38.548) ( 0.15, 0.17, 0.03) +185: torsion ( -1.231, -1.470, 0.029) ( -1.223, -1.457, 0.029) ( 0.66, 0.90, 0.00) +185: oop ( 0.244, 0.314, 0.008) ( 0.207, 0.266, 0.007) ( 0.90, 1.49, 0.00) +185: vdw ( 49.870, -38.844, 50.106) ( 49.870, -38.843, 50.106) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 ( 35.040, -11.112, -7.538) ( 35.159, -10.971, -7.494) ( 0.34, 1.27, 0.58) +185: bond ( -3.115, 5.491, -146.885) ( -3.097, 5.502, -146.863) ( 0.59, 0.21, 0.01) +185: angle ( 28.451, -22.074, 68.116) ( 28.456, -22.071, 68.132) ( 0.02, 0.01, 0.02) +185: torsion ( 6.340, 7.205, -0.976) ( 6.347, 7.216, -0.976) ( 0.10, 0.15, 0.00) +185: oop ( -0.524, -0.680, -0.024) ( -0.436, -0.565, -0.020) ( 4.64, 7.85, 0.01) +185: vdw ( 3.888, -1.054, 72.231) ( 3.888, -1.054, 72.233) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 ( 26.429, 5.628, 15.362) ( 26.436, 5.634, 15.371) ( 0.03, 0.10, 0.06) +185: bond ( 14.560, -10.532, 14.887) ( 14.566, -10.528, 14.894) ( 0.04, 0.03, 0.04) +185: angle ( -8.953, 6.848, 13.594) ( -8.952, 6.849, 13.596) ( 0.01, 0.01, 0.02) +185: torsion ( 15.921, 21.527, -0.353) ( 15.923, 21.530, -0.353) ( 0.01, 0.02, 0.00) +185: oop ( 0.008, 0.010, -0.000) ( 0.006, 0.009, -0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 4.893, -12.226, -12.766) ( 4.893, -12.226, -12.766) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 ( -5.528, 11.974, -8.448) ( -5.523, 11.977, -8.440) ( 0.09, 0.02, 0.10) +185: bond (-11.891, 9.551, -11.628) (-11.885, 9.555, -11.622) ( 0.05, 0.04, 0.05) +185: angle ( -4.069, 3.054, 6.669) ( -4.068, 3.055, 6.672) ( 0.02, 0.02, 0.04) +185: torsion ( 3.575, 4.553, 0.087) ( 3.577, 4.556, 0.087) ( 0.05, 0.07, 0.00) +185: oop ( 0.025, 0.032, 0.001) ( 0.021, 0.026, 0.001) ( 0.01, 0.02, 0.00) +185: vdw ( 6.832, -5.216, -3.577) ( 6.832, -5.216, -3.577) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( -4.119, 18.843, 76.496) ( -4.146, 18.806, 76.506) ( 0.66, 0.19, 0.01) +185: bond ( -3.906, 1.114, 49.703) ( -3.906, 1.113, 49.715) ( 0.00, 0.01, 0.02) +185: angle (-35.531, 27.684, -3.411) (-35.530, 27.685, -3.411) ( 0.00, 0.00, 0.00) +185: torsion ( 10.449, 13.670, 0.515) ( 10.449, 13.671, 0.515) ( 0.01, 0.01, 0.00) +185: oop ( 0.184, 0.238, 0.009) ( 0.154, 0.199, 0.008) ( 0.55, 0.93, 0.00) +185: vdw ( 24.685, -23.863, 29.680) ( 24.686, -23.862, 29.681) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 ( -5.820, -7.368, 15.017) ( -5.823, -7.374, 15.032) ( 0.06, 0.08, 0.10) +185: bond ( -1.988, 1.341, 17.656) ( -1.988, 1.342, 17.671) ( 0.01, 0.01, 0.08) +185: angle ( 1.111, -0.844, 0.189) ( 1.113, -0.843, 0.189) ( 0.23, 0.12, 0.00) +185: torsion ( -5.653, -7.515, -0.065) ( -5.651, -7.512, -0.065) ( 0.03, 0.04, 0.00) +185: oop ( 0.049, 0.065, 0.001) ( 0.041, 0.054, 0.000) ( 0.04, 0.07, 0.00) +185: vdw ( 0.661, -0.415, -2.763) ( 0.661, -0.415, -2.763) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-12.539, 6.067, 5.303) (-12.546, 6.052, 5.309) ( 0.06, 0.25, 0.10) +185: bond (-12.860, 9.733, 6.528) (-12.852, 9.738, 6.530) ( 0.06, 0.05, 0.03) +185: angle ( 0.009, -0.020, 0.044) ( 0.009, -0.020, 0.047) ( 0.00, 0.00, 0.02) +185: torsion ( -1.782, -2.314, -0.057) ( -1.780, -2.311, -0.057) ( 0.10, 0.14, 0.00) +185: oop ( 0.107, 0.140, 0.002) ( 0.089, 0.116, 0.001) ( 0.19, 0.33, 0.00) +185: vdw ( 1.988, -1.472, -1.213) ( 1.988, -1.472, -1.212) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 (-21.475, -19.086, 14.442) (-21.268, -19.132, 14.340) ( 0.96, 0.24, 0.70) +185: bond (-28.227, -40.479, -24.358) (-28.218, -40.461, -24.351) ( 0.03, 0.05, 0.03) +185: angle ( -7.269, 20.713, -26.004) ( -7.269, 20.716, -25.999) ( 0.00, 0.02, 0.02) +185: torsion (-17.297, 5.979, 10.109) (-17.297, 5.979, 10.109) ( 0.00, 0.00, 0.00) +185: oop ( -0.893, 0.309, 0.519) ( -0.695, 0.241, 0.405) (17.64, 2.11, 5.95) +185: vdw ( 32.211, -5.608, 54.175) ( 32.211, -5.608, 54.176) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (191.674, 529.624, 17.656) (191.798, 529.618, 17.621) ( 0.07, 0.00, 0.20) +185: bond ( 58.236, 235.285, -11.641) ( 58.243, 235.306, -11.617) ( 0.01, 0.01, 0.20) +185: angle (117.848, 263.254, 51.661) (117.853, 263.265, 51.664) ( 0.00, 0.00, 0.01) +185: torsion ( 7.170, -2.214, -3.132) ( 7.171, -2.214, -3.132) ( 0.02, 0.01, 0.02) +185: oop ( -0.723, 0.249, 0.417) ( -0.612, 0.211, 0.354) ( 8.03, 0.96, 2.67) +185: vdw ( 9.142, 33.049, -19.649) ( 9.142, 33.050, -19.648) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 (-95.864, -304.195, -16.249) (-95.834, -304.157, -16.216) ( 0.03, 0.01, 0.20) +185: bond ( -7.830, -283.974, 125.651) ( -7.811, -283.947, 125.671) ( 0.25, 0.01, 0.02) +185: angle (-63.048, -27.767, -86.024) (-63.038, -27.756, -86.013) ( 0.02, 0.04, 0.01) +185: torsion ( 2.136, -2.699, -6.132) ( 2.137, -2.699, -6.131) ( 0.06, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-27.123, 10.246, -49.744) (-27.122, 10.246, -49.743) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 (-19.068, 11.021, -38.923) (-19.063, 11.024, -38.912) ( 0.03, 0.03, 0.03) +185: bond (-21.019, -1.122, -37.942) (-21.016, -1.122, -37.932) ( 0.01, 0.02, 0.03) +185: angle ( 3.075, 12.287, -2.069) ( 3.076, 12.290, -2.068) ( 0.05, 0.03, 0.03) +185: torsion ( -1.170, 0.310, 0.639) ( -1.170, 0.310, 0.639) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.047, -0.454, 0.449) ( 0.047, -0.454, 0.449) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 (-16.760, 36.523, 29.211) (-16.755, 36.531, 29.218) ( 0.03, 0.02, 0.02) +185: bond (-19.545, 27.111, 25.058) (-19.543, 27.117, 25.063) ( 0.01, 0.02, 0.02) +185: angle ( 8.183, -3.579, 10.250) ( 8.185, -3.577, 10.252) ( 0.02, 0.06, 0.02) +185: torsion ( 3.176, 0.660, 1.763) ( 3.177, 0.660, 1.763) ( 0.01, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.575, 12.331, -7.860) ( -8.574, 12.332, -7.860) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 ( 47.268, 16.793, -9.312) ( 47.281, 16.797, -9.309) ( 0.03, 0.03, 0.03) +185: bond ( 40.819, 12.299, -7.273) ( 40.832, 12.300, -7.273) ( 0.03, 0.01, 0.00) +185: angle ( 4.589, -6.863, 14.160) ( 4.589, -6.860, 14.162) ( 0.01, 0.04, 0.01) +185: torsion ( 0.016, 0.138, 0.323) ( 0.016, 0.138, 0.323) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.844, 11.218, -16.522) ( 1.844, 11.218, -16.521) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 26 # gradients +185: ok 27 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) +185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) +185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) +185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) +185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) +185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) +185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) +185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) +185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) +185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) +185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) +185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) +185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) +185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) +185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) +185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) +185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) +185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) +185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) +185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) +185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) +185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) +185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) +185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) +185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) +185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) +185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) +185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) +185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) +185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) +185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) +185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) +185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) +185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) +185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) +185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) +185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) +185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) +185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) +185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) +185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) +185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) +185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) +185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) +185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) +185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) +185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) +185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) +185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) +185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) +185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) +185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) +185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) +185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) +185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) +185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) +185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) +185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) +185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) +185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) +185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) +185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) +185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) +185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) +185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) +185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) +185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) +185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) +185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) +185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) +185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) +185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) +185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) +185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) +185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) +185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) +185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) +185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) +185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) +185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) +185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) +185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) +185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) +185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) +185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) +185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) +185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) +185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) +185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) +185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) +185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) +185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) +185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) +185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) +185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) +185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) +185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) +185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) +185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) +185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) +185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) +185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) +185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) +185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) +185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) +185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) +185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) +185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) +185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) +185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) +185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) +185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) +185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) +185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) +185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) +185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) +185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) +185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) +185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) +185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) +185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) +185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) +185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) +185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) +185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) +185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) +185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) +185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) +185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) +185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) +185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) +185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) +185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) +185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) +185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) +185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) +185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) +185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) +185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) +185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) +185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) +185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) +185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) +185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) +185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) +185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) +185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) +185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) +185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) +185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) +185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) +185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) +185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) +185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) +185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) +185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) +185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) +185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) +185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) +185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) +185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) +185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) +185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) +185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) +185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) +185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) +185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) +185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) +185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) +185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 28 # gradients +185: ok 29 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-163.075, -474.890, -57.206) (-163.047, -474.859, -57.180) ( 0.02, 0.01, 0.04) +185: bond ( 10.155, 19.969, 0.323) ( 10.175, 19.991, 0.338) ( 0.19, 0.11, 0.49) +185: angle (-166.513, -477.310, -56.180) (-166.506, -477.302, -56.172) ( 0.00, 0.00, 0.01) +185: torsion ( 7.010, -4.799, 10.158) ( 7.011, -4.798, 10.160) ( 0.02, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-13.727, -12.750, -11.507) (-13.727, -12.750, -11.507) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-185.923, 62.793, 314.602) (-185.888, 62.822, 314.635) ( 0.02, 0.05, 0.01) +185: bond ( 28.291, -13.551, 9.130) ( 28.313, -13.535, 9.151) ( 0.08, 0.11, 0.23) +185: angle (-187.741, 52.878, 312.514) (-187.730, 52.889, 312.523) ( 0.01, 0.02, 0.00) +185: torsion (-17.771, 15.168, -1.323) (-17.770, 15.170, -1.320) ( 0.01, 0.02, 0.21) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.702, 8.298, -5.719) ( -8.702, 8.298, -5.719) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (145.042, 279.559, -217.864) (145.366, 274.911, -220.980) ( 0.22, 1.66, 1.43) +185: bond (-10.523, -16.759, 19.236) (-10.498, -16.741, 19.252) ( 0.24, 0.11, 0.08) +185: angle (141.977, 95.083, -322.895) (141.986, 95.092, -322.885) ( 0.01, 0.01, 0.00) +185: torsion ( 12.311, 190.496, 93.133) ( 12.311, 190.498, 93.135) ( 0.00, 0.00, 0.00) +185: oop ( -1.275, 9.366, 7.168) ( -0.986, 4.689, 4.023) (22.68, 49.94, 43.87) +185: vdw ( 2.553, 1.373, -14.505) ( 2.553, 1.373, -14.505) ( 0.01, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (-11.121, 280.261, 332.746) (-11.095, 280.289, 332.776) ( 0.24, 0.01, 0.01) +185: bond ( 3.052, -16.442, -9.180) ( 3.067, -16.423, -9.158) ( 0.51, 0.11, 0.24) +185: angle (-10.957, 275.042, 333.586) (-10.947, 275.050, 333.593) ( 0.08, 0.00, 0.00) +185: torsion ( 2.849, 6.311, -2.954) ( 2.851, 6.313, -2.954) ( 0.06, 0.03, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.066, 15.350, 11.294) ( -6.066, 15.350, 11.295) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-407.180, -1026.420, -543.624) (-403.176, -1014.002, -526.936) ( 0.98, 1.21, 3.07) +185: bond ( 44.303, -89.317, -58.711) ( 44.329, -89.299, -58.699) ( 0.06, 0.02, 0.02) +185: angle (-180.234, -528.382, 114.838) (-180.225, -528.371, 114.849) ( 0.01, 0.00, 0.01) +185: torsion (-216.277, -471.062, -553.300) (-216.275, -471.062, -553.302) ( 0.00, 0.00, 0.00) +185: oop ( -9.806, -26.602, -41.203) ( -5.841, -14.216, -24.535) (40.44, 46.56, 40.45) +185: vdw (-45.164, 88.944, -5.248) (-45.164, 88.946, -5.248) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19) +185: bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01) +185: angle (281.089, 416.870, -172.124) (281.096, 416.881, -172.117) ( 0.00, 0.00, 0.00) +185: torsion (240.406, 261.628, 254.450) (240.408, 261.630, 254.450) ( 0.00, 0.00, 0.00) +185: oop ( 14.615, 15.383, 18.011) ( 9.750, 9.378, 12.564) (33.29, 39.04, 30.25) +185: vdw ( 53.537, 61.395, -53.026) ( 53.537, 61.396, -53.025) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (-662.354, -111.205, 141.994) (-657.360, -112.857, 138.909) ( 0.75, 1.49, 2.17) +185: bond (-168.069, -26.034, 8.805) (-168.042, -26.012, 8.811) ( 0.02, 0.09, 0.07) +185: angle (-336.147, -93.011, 9.328) (-336.136, -93.002, 9.334) ( 0.00, 0.01, 0.07) +185: torsion (-252.846, -13.122, 139.543) (-252.846, -13.121, 139.537) ( 0.00, 0.01, 0.00) +185: oop (-15.508, 5.435, 12.366) (-10.554, 3.749, 9.275) (31.95, 31.02, 25.00) +185: vdw (110.216, 15.528, -28.048) (110.219, 15.529, -28.048) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (250.136, -518.519, 549.490) (247.415, -515.289, 546.478) ( 1.09, 0.62, 0.55) +185: bond ( 1.458, 71.116, 68.487) ( 1.475, 71.143, 68.499) ( 1.21, 0.04, 0.02) +185: angle (154.409, -485.366, 569.972) (154.424, -485.348, 569.983) ( 0.01, 0.00, 0.00) +185: torsion ( 34.783, -7.281, -106.662) ( 34.783, -7.282, -106.665) ( 0.00, 0.01, 0.00) +185: oop ( 10.990, -10.864, 8.861) ( 8.236, -7.681, 5.829) (25.06, 29.30, 34.22) +185: vdw ( 48.496, -86.123, 8.832) ( 48.497, -86.121, 8.832) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (439.497, 441.908, -1179.811) (434.517, 434.975, -1176.814) ( 1.13, 1.57, 0.25) +185: bond ( 61.002, 37.800, -126.985) ( 61.019, 37.811, -126.957) ( 0.03, 0.03, 0.02) +185: angle (488.272, 508.141, -851.857) (488.299, 508.158, -851.826) ( 0.01, 0.00, 0.00) +185: torsion (-69.212, -104.841, -271.849) (-69.215, -104.847, -271.852) ( 0.00, 0.01, 0.00) +185: oop ( 11.805, 20.515, -8.930) ( 6.784, 13.558, -5.990) (42.54, 33.91, 32.92) +185: vdw (-52.371, -19.707, 79.811) (-52.370, -19.705, 79.812) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 (-310.545, -438.789, 1524.655) (-310.723, -442.223, 1511.710) ( 0.06, 0.78, 0.85) +185: bond ( 70.628, 28.998, 6.944) ( 70.646, 29.024, 6.955) ( 0.03, 0.09, 0.16) +185: angle (-393.833, -564.110, 1041.613) (-393.811, -564.068, 1041.665) ( 0.01, 0.01, 0.01) +185: torsion (107.997, 97.872, 391.223) (107.999, 97.871, 391.223) ( 0.00, 0.00, 0.00) +185: oop ( 1.581, 10.950, 33.987) ( 1.357, 7.451, 20.979) (14.16, 31.96, 38.27) +185: vdw (-96.918, -12.500, 50.888) (-96.915, -12.500, 50.888) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (425.491, 106.564, -171.779) (386.458, 106.281, -139.633) ( 9.17, 0.27, 18.71) +185: bond ( -9.197, 36.479, 4.844) ( -9.178, 36.501, 4.864) ( 0.21, 0.06, 0.39) +185: angle (256.003, 82.383, -340.147) (256.014, 82.397, -340.136) ( 0.00, 0.02, 0.00) +185: torsion (109.631, 15.471, 237.942) (109.634, 15.472, 237.944) ( 0.00, 0.01, 0.00) +185: oop ( 63.741, -19.452, -68.052) ( 24.674, -19.772, -35.939) (61.29, 1.65, 47.19) +185: vdw ( 5.314, -8.316, -6.366) ( 5.314, -8.316, -6.366) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (149.932, -39.572, -344.415) (149.960, -39.544, -344.384) ( 0.02, 0.07, 0.01) +185: bond ( -4.442, 1.405, 6.036) ( -4.425, 1.422, 6.058) ( 0.40, 1.19, 0.36) +185: angle (150.728, -38.064, -341.656) (150.736, -38.055, -341.647) ( 0.01, 0.02, 0.00) +185: torsion ( 2.661, 10.075, -1.921) ( 2.662, 10.077, -1.921) ( 0.05, 0.02, 0.03) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.986, -12.988, -6.874) ( 0.986, -12.988, -6.874) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-71.366, -3248.159, 6275.535) ( 18.746, -3255.267, 6213.962) (126.27, 0.22, 0.98) +185: bond (-24.751, -1.393, -11.881) (-24.732, -1.375, -11.844) ( 0.08, 1.31, 0.31) +185: angle ( 96.308, -3293.527, 6182.157) ( 96.347, -3293.377, 6182.697) ( 0.04, 0.00, 0.01) +185: torsion ( 35.429, -20.000, -40.923) ( 35.428, -19.999, -40.925) ( 0.00, 0.00, 0.01) +185: oop (-188.460, 78.650, 129.944) (-98.405, 71.374, 67.796) (47.78, 9.25, 47.83) +185: vdw ( 10.107, -11.890, 16.238) ( 10.108, -11.890, 16.238) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (-2429.877, -941.912, -3598.395) (-2440.493, -931.780, -3592.480) ( 0.44, 1.08, 0.16) +185: bond ( 5.843, 7.534, -6.324) ( 5.851, 7.567, -6.314) ( 0.13, 0.44, 0.16) +185: angle (-2494.865, -915.953, -3613.099) (-2494.774, -915.935, -3612.911) ( 0.00, 0.00, 0.01) +185: torsion ( 12.549, 10.708, 27.711) ( 12.517, 10.708, 27.682) ( 0.25, 0.00, 0.10) +185: oop ( 38.865, -36.829, -21.148) ( 28.182, -26.749, -15.402) (27.49, 27.37, 27.17) +185: vdw ( 7.730, -7.371, 14.464) ( 7.730, -7.371, 14.465) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 (2275.150, 4110.172, -2528.710) (2235.661, 4108.150, -2502.586) ( 1.74, 0.05, 1.03) +185: bond ( -0.918, -0.369, -1.437) ( -0.909, -0.368, -1.414) ( 0.86, 0.06, 1.58) +185: angle (2212.532, 4119.830, -2494.022) (2212.617, 4120.053, -2493.951) ( 0.00, 0.01, 0.00) +185: torsion (-23.370, 9.163, 12.638) (-23.369, 9.163, 12.639) ( 0.00, 0.00, 0.00) +185: oop ( 82.164, -23.441, -46.720) ( 42.580, -25.687, -20.690) (48.18, 9.58, 55.71) +185: vdw ( 4.741, 4.990, 0.830) ( 4.742, 4.990, 0.830) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 ( 29.563, 159.802, -18.007) ( 29.576, 159.805, -18.005) ( 0.05, 0.00, 0.01) +185: bond ( 9.037, -1.524, -0.203) ( 9.050, -1.524, -0.203) ( 0.15, 0.03, 0.00) +185: angle ( 28.049, 169.417, -21.211) ( 28.049, 169.420, -21.210) ( 0.00, 0.00, 0.01) +185: torsion ( 0.210, 0.398, 6.373) ( 0.210, 0.398, 6.374) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -7.733, -8.489, -2.966) ( -7.733, -8.489, -2.966) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (110.511, 89.033, -82.861) (110.514, 89.041, -82.852) ( 0.00, 0.01, 0.01) +185: bond ( 0.003, 1.672, 1.773) ( 0.003, 1.679, 1.780) ( 0.00, 0.39, 0.41) +185: angle (113.837, 88.441, -83.579) (113.839, 88.441, -83.577) ( 0.00, 0.00, 0.00) +185: torsion ( -2.557, 1.919, -1.806) ( -2.557, 1.919, -1.805) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.771, -2.999, 0.751) ( -0.771, -2.998, 0.751) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (164.360, 93.375, 89.660) (164.363, 93.382, 89.669) ( 0.00, 0.01, 0.01) +185: bond ( 0.190, 3.711, -4.053) ( 0.190, 3.718, -4.045) ( 0.00, 0.17, 0.19) +185: angle (165.611, 99.178, 98.925) (165.613, 99.178, 98.927) ( 0.00, 0.00, 0.00) +185: torsion ( 3.499, -3.086, -2.672) ( 3.499, -3.086, -2.672) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.940, -6.429, -2.540) ( -4.939, -6.429, -2.540) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( 23.106, 96.329, 38.306) ( 23.112, 96.336, 38.316) ( 0.02, 0.01, 0.03) +185: bond ( 3.354, -4.340, 8.483) ( 3.355, -4.337, 8.493) ( 0.05, 0.06, 0.12) +185: angle ( 24.599, 88.887, 35.672) ( 24.602, 88.890, 35.672) ( 0.01, 0.00, 0.00) +185: torsion ( 9.356, -0.208, -3.802) ( 9.357, -0.207, -3.802) ( 0.01, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-14.202, 11.990, -2.047) (-14.202, 11.990, -2.047) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (106.847, 7.352, -6.537) (106.852, 7.358, -6.526) ( 0.00, 0.08, 0.17) +185: bond ( 0.265, 10.534, 16.212) ( 0.265, 10.538, 16.222) ( 0.00, 0.04, 0.06) +185: angle (116.143, 9.693, -8.196) (116.147, 9.694, -8.196) ( 0.00, 0.01, 0.01) +185: torsion (-14.500, -13.124, 8.762) (-14.500, -13.123, 8.762) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 4.940, 0.249, -23.314) ( 4.940, 0.249, -23.314) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (-53.936, 9.882, -76.119) (-53.930, 9.894, -76.116) ( 0.01, 0.13, 0.00) +185: bond ( -3.527, -8.677, 1.493) ( -3.525, -8.666, 1.493) ( 0.06, 0.13, 0.03) +185: angle (-62.327, 13.662, -67.852) (-62.324, 13.663, -67.850) ( 0.00, 0.00, 0.00) +185: torsion ( 9.678, -4.462, -3.046) ( 9.678, -4.462, -3.046) ( 0.00, 0.00, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 2.240, 9.359, -6.714) ( 2.241, 9.359, -6.713) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-78.890, -72.710, -158.807) (-78.878, -72.707, -158.804) ( 0.02, 0.00, 0.00) +185: bond ( 3.533, -1.023, -1.278) ( 3.545, -1.022, -1.276) ( 0.32, 0.09, 0.12) +185: angle (-82.209, -82.772, -162.066) (-82.208, -82.771, -162.064) ( 0.00, 0.00, 0.00) +185: torsion ( 0.249, 2.761, -1.520) ( 0.249, 2.761, -1.519) ( 0.00, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.463, 8.324, 6.056) ( -0.463, 8.325, 6.056) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( 54.476, -88.167, -69.420) ( 54.480, -88.162, -69.409) ( 0.01, 0.01, 0.02) +185: bond ( -3.009, 4.808, -9.022) ( -3.008, 4.811, -9.012) ( 0.04, 0.06, 0.11) +185: angle ( 60.074, -98.874, -72.827) ( 60.076, -98.872, -72.827) ( 0.00, 0.00, 0.00) +185: torsion ( -1.594, -0.810, 0.099) ( -1.594, -0.810, 0.099) ( 0.03, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.995, 6.710, 12.331) ( -0.995, 6.710, 12.331) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( 78.432, -9.054, -127.914) ( 78.437, -9.043, -127.911) ( 0.01, 0.13, 0.00) +185: bond ( 0.761, 1.681, 0.278) ( 0.763, 1.693, 0.278) ( 0.17, 0.67, 0.01) +185: angle ( 80.775, -14.566, -132.840) ( 80.777, -14.566, -132.837) ( 0.00, 0.00, 0.00) +185: torsion ( 0.481, -0.260, 0.258) ( 0.482, -0.259, 0.258) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.585, 4.090, 4.389) ( -3.585, 4.090, 4.389) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 (-51.535, 44.398, 45.791) (-51.131, 44.805, 46.918) ( 0.78, 0.92, 2.46) +185: bond ( -5.493, -9.604, 5.333) ( -5.490, -9.595, 5.336) ( 0.06, 0.10, 0.05) +185: angle (-27.870, 8.136, -14.040) (-27.867, 8.137, -14.040) ( 0.01, 0.01, 0.00) +185: torsion (-20.060, 46.688, 63.308) (-20.060, 46.688, 63.309) ( 0.00, 0.00, 0.00) +185: oop ( -2.278, -2.485, -6.811) ( -1.880, -2.088, -5.689) (17.47, 15.96, 16.48) +185: vdw ( 4.166, 1.663, -1.999) ( 4.167, 1.663, -1.999) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (139.004, -88.908, -249.742) (137.065, -87.642, -246.362) ( 1.39, 1.42, 1.35) +185: bond ( -4.791, -1.212, -2.309) ( -4.779, -1.211, -2.306) ( 0.24, 0.06, 0.12) +185: angle ( -5.602, -26.885, 25.728) ( -5.602, -26.882, 25.729) ( 0.00, 0.01, 0.00) +185: torsion (141.462, -55.192, -264.132) (141.462, -55.192, -264.135) ( 0.00, 0.00, 0.00) +185: oop ( 5.926, -3.391, -10.499) ( 3.975, -2.129, -7.119) (32.92, 37.22, 32.19) +185: vdw ( 2.008, -2.228, 1.470) ( 2.008, -2.228, 1.470) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (-100.572, -46.189, 20.393) (-97.540, -41.908, 19.841) ( 3.01, 9.27, 2.70) +185: bond ( -2.799, 0.425, -11.770) ( -2.798, 0.426, -11.755) ( 0.03, 0.00, 0.12) +185: angle (-15.348, 37.830, 5.022) (-15.346, 37.831, 5.022) ( 0.01, 0.00, 0.00) +185: torsion (-75.920, -74.809, 15.364) (-75.922, -74.812, 15.364) ( 0.00, 0.00, 0.00) +185: oop ( -7.652, -11.933, 1.389) ( -4.622, -7.649, 0.823) (39.60, 35.90, 40.75) +185: vdw ( 1.147, 2.297, 10.387) ( 1.147, 2.297, 10.387) ( 0.02, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (-336.241, 574.483, -339.541) (-334.757, 575.588, -337.085) ( 0.44, 0.19, 0.72) +185: bond ( 3.945, 0.719, -2.690) ( 3.955, 0.720, -2.685) ( 0.25, 0.03, 0.17) +185: angle (-310.864, 492.121, -326.047) (-310.851, 492.147, -326.037) ( 0.00, 0.01, 0.00) +185: torsion (-22.615, 92.362, -8.563) (-22.615, 92.362, -8.562) ( 0.00, 0.00, 0.01) +185: oop ( -4.712, -5.306, -8.363) ( -3.252, -4.227, -5.923) (30.98, 20.34, 29.17) +185: vdw ( -1.995, -5.414, 6.122) ( -1.995, -5.413, 6.122) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 (-15.151, 2.263, 81.298) (-15.139, 2.270, 81.302) ( 0.08, 0.34, 0.00) +185: bond ( 19.096, 11.184, 2.759) ( 19.107, 11.188, 2.759) ( 0.05, 0.03, 0.01) +185: angle (-18.411, 8.591, 92.628) (-18.410, 8.594, 92.630) ( 0.01, 0.03, 0.00) +185: torsion ( -8.884, 12.396, 11.251) ( -8.884, 12.397, 11.251) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.952, -29.909, -25.340) ( -6.952, -29.908, -25.339) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (-41.569, -30.088, 123.256) (-41.566, -30.074, 123.259) ( 0.01, 0.05, 0.00) +185: bond ( -0.641, 4.990, 0.937) ( -0.641, 5.004, 0.937) ( 0.02, 0.26, 0.05) +185: angle (-51.949, -30.836, 129.092) (-51.947, -30.835, 129.094) ( 0.00, 0.00, 0.00) +185: torsion ( 7.939, 0.218, 4.263) ( 7.940, 0.218, 4.263) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.082, -4.461, -11.036) ( 3.082, -4.461, -11.036) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-92.387, 60.898, 62.401) (-92.381, 60.901, 62.412) ( 0.01, 0.01, 0.02) +185: bond ( 2.122, -1.132, 4.187) ( 2.125, -1.131, 4.197) ( 0.13, 0.07, 0.25) +185: angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00) +185: torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00) +185: bond ( -3.614, -1.283, 0.787) ( -3.602, -1.282, 0.788) ( 0.33, 0.12, 0.05) +185: angle ( 2.595, 69.724, 125.283) ( 2.595, 69.726, 125.285) ( 0.01, 0.00, 0.00) +185: torsion ( -1.096, 2.248, -1.352) ( -1.096, 2.249, -1.352) ( 0.01, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 4.071, -0.730, -7.481) ( 4.071, -0.730, -7.481) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 ( 55.911, -53.509, -77.574) ( 55.901, -53.490, -77.584) ( 0.02, 0.04, 0.01) +185: bond ( 2.467, 6.482, -2.894) ( 2.470, 6.500, -2.890) ( 0.11, 0.29, 0.13) +185: angle ( 68.061, -54.217, -63.765) ( 68.059, -54.217, -63.767) ( 0.00, 0.00, 0.00) +185: torsion (-10.559, -0.725, -10.654) (-10.569, -0.725, -10.664) ( 0.10, 0.00, 0.10) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.059, -5.049, -0.262) ( -4.059, -5.049, -0.262) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 30 # gradients +185: ok 31 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 ( 76.598, -137.678, -29.141) ( 76.810, -137.346, -29.823) ( 0.28, 0.24, 2.34) +185: bond ( 90.698, 4.504, 26.887) ( 90.717, 4.522, 26.905) ( 0.02, 0.40, 0.07) +185: angle ( 1.623, -114.544, -45.076) ( 1.632, -114.533, -45.068) ( 0.56, 0.01, 0.02) +185: torsion ( -0.161, 1.696, 0.297) ( -0.162, 1.695, 0.296) ( 0.00, 0.09, 0.02) +185: oop ( -1.255, -2.021, 4.821) ( -1.071, -1.717, 4.113) (14.66, 15.01, 14.68) +185: vdw (-14.307, -27.313, -16.070) (-14.307, -27.312, -16.070) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-152.928, 235.846, 12.867) (-153.710, 234.463, 16.343) ( 0.51, 0.59, 27.02) +185: bond ( 18.688, 120.062, 50.687) ( 18.719, 120.102, 50.695) ( 0.16, 0.03, 0.02) +185: angle (-160.218, 103.423, 16.382) (-160.193, 103.435, 16.386) ( 0.02, 0.01, 0.03) +185: torsion ( 5.513, 10.248, -27.387) ( 5.513, 10.248, -27.383) ( 0.00, 0.00, 0.01) +185: oop ( 4.728, 8.056, -19.476) ( 3.891, 6.620, -16.015) (17.71, 17.82, 17.77) +185: vdw (-21.640, -5.943, -7.340) (-21.639, -5.943, -7.340) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-20.273, -42.385, 1.840) (-20.269, -42.372, 1.841) ( 0.02, 0.03, 0.07) +185: bond (-14.015, -41.334, 3.370) (-14.014, -41.322, 3.369) ( 0.01, 0.03, 0.00) +185: angle ( 3.142, -1.541, -5.821) ( 3.144, -1.541, -5.819) ( 0.08, 0.02, 0.04) +185: torsion ( -1.299, 0.808, 4.512) ( -1.299, 0.808, 4.511) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.100, -0.318, -0.220) ( -8.100, -0.318, -0.220) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (-39.832, 20.635, 23.062) (-39.825, 20.640, 23.068) ( 0.02, 0.03, 0.03) +185: bond (-24.926, 24.974, 25.987) (-24.922, 24.978, 25.992) ( 0.02, 0.02, 0.02) +185: angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03) +185: torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03) +185: bond ( -4.168, 14.030, -42.962) ( -4.168, 14.031, -42.950) ( 0.00, 0.01, 0.03) +185: angle ( -2.135, -0.984, -0.114) ( -2.132, -0.982, -0.114) ( 0.13, 0.17, 0.00) +185: torsion ( 0.677, -4.782, -1.628) ( 0.677, -4.782, -1.628) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.689, 0.115, -1.355) ( -1.689, 0.115, -1.355) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 4.958, 25.627, 23.772) ( 5.299, 26.233, 22.406) ( 6.88, 2.36, 5.74) +185: bond (-21.244, 25.105, 5.717) (-21.230, 25.124, 5.718) ( 0.06, 0.08, 0.02) +185: angle ( 48.589, 35.818, 23.035) ( 48.594, 35.820, 23.036) ( 0.01, 0.01, 0.01) +185: torsion ( 0.668, 0.795, -1.016) ( 0.668, 0.796, -1.015) ( 0.00, 0.01, 0.08) +185: oop ( -1.540, -2.789, 6.534) ( -1.219, -2.206, 5.165) (20.84, 20.91, 20.95) +185: vdw (-21.515, -33.302, -10.497) (-21.514, -33.301, -10.497) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (334.388, -338.993, 147.058) (335.030, -337.932, 144.745) ( 0.19, 0.31, 1.57) +185: bond (245.959, -148.392, 15.324) (245.992, -148.360, 15.334) ( 0.01, 0.02, 0.06) +185: angle (112.192, -138.270, -14.395) (112.209, -138.258, -14.391) ( 0.02, 0.01, 0.03) +185: torsion (-32.536, -52.538, 128.814) (-32.536, -52.537, 128.821) ( 0.00, 0.00, 0.01) +185: oop ( -3.401, -6.088, 13.818) ( -2.811, -5.072, 11.483) (17.33, 16.68, 16.89) +185: vdw ( 12.174, 6.296, 3.499) ( 12.175, 6.296, 3.499) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 ( -8.811, 126.417, -29.683) ( -8.901, 126.178, -29.189) ( 1.03, 0.19, 1.66) +185: bond (-53.853, 48.848, 13.498) (-53.841, 48.858, 13.499) ( 0.02, 0.02, 0.00) +185: angle ( 9.070, 9.509, 1.761) ( 9.073, 9.511, 1.763) ( 0.03, 0.02, 0.07) +185: torsion ( 11.812, 29.617, -60.086) ( 11.812, 29.617, -60.084) ( 0.00, 0.00, 0.00) +185: oop ( 0.707, 1.694, -3.314) ( 0.601, 1.442, -2.824) ( 7.48, 14.87, 14.78) +185: vdw ( 23.453, 36.748, 18.458) ( 23.454, 36.749, 18.458) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-1129.448, 408.109, 803.258) (-1125.406, 411.794, 805.177) ( 0.36, 0.90, 0.24) +185: bond (-103.997, -219.107, -21.476) (-103.967, -219.084, -21.459) ( 0.03, 0.01, 0.08) +185: angle (-985.550, 675.773, 895.974) (-985.487, 675.798, 896.010) ( 0.01, 0.00, 0.00) +185: torsion (-26.441, -47.964, -67.461) (-26.439, -47.965, -67.460) ( 0.01, 0.00, 0.00) +185: oop (-14.976, -16.611, -10.251) (-11.030, -12.972, -8.386) (26.35, 21.91, 18.19) +185: vdw ( 1.516, 16.018, 6.470) ( 1.516, 16.018, 6.470) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 8.029, -76.726, 190.394) ( 9.000, -73.463, 192.664) (12.09, 4.25, 1.19) +185: bond ( 15.804, -6.508, 213.853) ( 15.823, -6.489, 213.880) ( 0.12, 0.29, 0.01) +185: angle ( 9.137, -63.701, 54.991) ( 9.152, -63.687, 55.003) ( 0.17, 0.02, 0.02) +185: torsion (-28.028, -14.619, -75.931) (-28.027, -14.619, -75.931) ( 0.00, 0.00, 0.00) +185: oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56) +185: vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21) +185: bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13) +185: angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01) +185: torsion ( 63.501, 230.066, -53.972) ( 63.502, 230.066, -53.971) ( 0.00, 0.00, 0.00) +185: oop ( -7.658, 9.010, 0.631) ( -7.513, -0.311, -1.864) ( 1.89, 103.45, 157.50) +185: vdw ( -5.862, 7.006, 3.579) ( -5.862, 7.006, 3.579) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-25.017, -39.696, -27.520) (-25.013, -39.690, -27.509) ( 0.02, 0.01, 0.04) +185: bond ( -6.707, -23.865, -40.222) ( -6.707, -23.862, -40.212) ( 0.00, 0.01, 0.02) +185: angle (-28.615, -11.370, 11.517) (-28.612, -11.367, 11.518) ( 0.01, 0.02, 0.01) +185: torsion ( -9.304, -13.104, 9.328) ( -9.303, -13.104, 9.328) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 19.609, 8.643, -8.142) ( 19.610, 8.643, -8.142) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 ( 14.290, -30.906, 7.031) ( 14.305, -30.891, 7.038) ( 0.10, 0.05, 0.10) +185: bond ( 22.217, -114.854, 49.575) ( 22.229, -114.844, 49.577) ( 0.05, 0.01, 0.01) +185: angle (-20.686, 71.228, -58.832) (-20.684, 71.233, -58.828) ( 0.01, 0.01, 0.01) +185: torsion ( 13.827, 0.411, 30.482) ( 13.827, 0.411, 30.482) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.068, 12.309, -14.194) ( -1.067, 12.309, -14.194) ( 0.06, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (450.743, 515.255, -2323.120) (436.192, 499.530, -2328.636) ( 3.23, 3.05, 0.24) +185: bond ( 50.241, 79.598, -257.048) ( 50.261, 79.608, -256.999) ( 0.04, 0.01, 0.02) +185: angle (369.051, 422.919, -2133.459) (369.088, 422.948, -2133.288) ( 0.01, 0.01, 0.01) +185: torsion ( 28.006, -43.443, 37.340) ( 28.009, -43.441, 37.342) ( 0.01, 0.00, 0.00) +185: oop ( 50.745, 61.195, 23.986) ( 36.133, 45.430, 18.249) (28.80, 25.76, 23.92) +185: vdw (-47.301, -5.015, 6.060) (-47.300, -5.015, 6.061) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 51.105, 27.669, 35.997) ( 51.110, 27.681, 36.000) ( 0.01, 0.05, 0.01) +185: bond ( 1.170, 30.496, 9.172) ( 1.170, 30.509, 9.173) ( 0.01, 0.04, 0.01) +185: angle ( 49.658, -2.031, 0.416) ( 49.663, -2.031, 0.418) ( 0.01, 0.01, 0.09) +185: torsion ( 2.337, -6.343, 20.800) ( 2.338, -6.343, 20.800) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -2.061, 5.547, 5.609) ( -2.060, 5.547, 5.609) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 ( 17.575, 15.812, 76.004) ( 27.725, 27.937, 79.728) (57.75, 76.69, 4.90) +185: bond (-11.511, -7.156, 55.081) (-11.510, -7.156, 55.112) ( 0.01, 0.00, 0.06) +185: angle ( 72.532, 34.099, 19.577) ( 72.536, 34.101, 19.577) ( 0.01, 0.01, 0.00) +185: torsion ( -1.053, 22.384, 2.687) ( -1.052, 22.384, 2.687) ( 0.08, 0.00, 0.00) +185: oop (-25.920, -32.157, -9.588) (-15.777, -20.034, -5.896) (39.13, 37.70, 38.51) +185: vdw (-16.473, -1.358, 8.248) (-16.473, -1.358, 8.248) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05) +185: bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09) +185: angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04) +185: torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (-116.990, -319.865, -110.155) (-116.611, -313.758, -110.031) ( 0.32, 1.91, 0.11) +185: bond (-13.024, -77.021, -88.008) (-12.998, -77.001, -87.986) ( 0.20, 0.03, 0.02) +185: angle (-117.161, -96.461, -91.911) (-117.145, -96.444, -91.894) ( 0.01, 0.02, 0.02) +185: torsion ( 15.485, -125.268, 65.785) ( 15.484, -125.267, 65.785) ( 0.00, 0.00, 0.00) +185: oop ( -3.885, -13.509, 2.412) ( -3.548, -7.439, 2.497) ( 8.67, 44.93, 3.51) +185: vdw ( 1.595, -7.606, 1.567) ( 1.595, -7.606, 1.567) ( 0.04, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( 3.054, -23.873, 4.399) ( 3.084, -23.844, 4.428) ( 0.96, 0.12, 0.68) +185: bond (-38.663, 58.600, 73.249) (-38.645, 58.618, 73.268) ( 0.05, 0.03, 0.03) +185: angle ( 39.290, -91.035, -16.476) ( 39.300, -91.026, -16.467) ( 0.02, 0.01, 0.06) +185: torsion (-13.830, 1.214, -8.197) (-13.828, 1.216, -8.196) ( 0.01, 0.09, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 16.257, 7.348, -44.177) ( 16.257, 7.348, -44.176) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 ( 24.770, -40.809, 19.275) ( 24.799, -40.780, 19.305) ( 0.12, 0.07, 0.15) +185: bond (-65.790, -42.791, -42.397) (-65.771, -42.772, -42.379) ( 0.03, 0.04, 0.04) +185: angle ( 59.888, 6.868, 55.833) ( 59.898, 6.877, 55.842) ( 0.02, 0.13, 0.02) +185: torsion ( 14.868, -26.408, 5.091) ( 14.869, -26.407, 5.093) ( 0.00, 0.00, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 15.803, 21.522, 0.748) ( 15.803, 21.523, 0.748) ( 0.00, 0.00, 0.02) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (175.072, 307.178, 222.264) (171.760, 306.584, 225.028) ( 1.89, 0.19, 1.24) +185: bond (-18.691, 91.685, -4.967) (-18.677, 91.723, -4.945) ( 0.08, 0.04, 0.46) +185: angle (177.843, 227.696, 192.642) (177.853, 227.714, 192.653) ( 0.01, 0.01, 0.01) +185: torsion ( 15.791, 8.817, 10.030) ( 15.789, 8.817, 10.029) ( 0.01, 0.00, 0.01) +185: oop ( 18.033, 3.483, -15.083) ( 14.697, 2.832, -12.352) (18.50, 18.67, 18.10) +185: vdw (-17.903, -24.503, 39.642) (-17.902, -24.502, 39.643) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 ( 1.947, 34.327, 35.635) ( 1.953, 34.333, 35.647) ( 0.28, 0.02, 0.03) +185: bond ( -1.983, 13.556, 23.274) ( -1.983, 13.560, 23.284) ( 0.00, 0.03, 0.04) +185: angle ( 23.714, 18.764, -8.910) ( 23.718, 18.767, -8.909) ( 0.02, 0.01, 0.01) +185: torsion (-41.237, -3.500, -1.473) (-41.237, -3.500, -1.473) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 21.453, 5.506, 22.745) ( 21.455, 5.507, 22.745) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (-95.827, -365.974, -154.353) (-95.148, -365.799, -154.908) ( 0.71, 0.05, 0.36) +185: bond ( -0.397, -74.774, -11.245) ( -0.385, -74.751, -11.230) ( 0.50, 0.03, 0.13) +185: angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00) +185: torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03) +185: oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20) +185: vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03) +185: bond ( 24.111, -23.901, 16.691) ( 24.116, -23.896, 16.693) ( 0.02, 0.02, 0.02) +185: angle (-12.220, -17.328, -7.151) (-12.218, -17.326, -7.150) ( 0.01, 0.01, 0.02) +185: torsion ( -0.732, 0.033, 1.104) ( -0.732, 0.033, 1.104) ( 0.01, 0.00, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 8.729, 6.718, 5.998) ( 8.729, 6.718, 5.998) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 10.450, 21.570, -36.828) ( 10.456, 21.576, -36.821) ( 0.06, 0.03, 0.02) +185: bond ( 19.250, 20.288, -23.061) ( 19.254, 20.292, -23.056) ( 0.02, 0.02, 0.02) +185: angle (-17.588, -6.430, -20.346) (-17.587, -6.429, -20.345) ( 0.01, 0.02, 0.01) +185: torsion ( 0.083, -0.103, -0.020) ( 0.084, -0.103, -0.020) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 8.706, 7.816, 6.600) ( 8.706, 7.816, 6.600) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (-28.753, 26.112, 20.990) (-28.749, 26.119, 20.998) ( 0.02, 0.03, 0.04) +185: bond (-13.126, 21.965, 25.899) (-13.124, 21.970, 25.906) ( 0.01, 0.02, 0.03) +185: angle (-26.990, -6.648, -8.036) (-26.987, -6.647, -8.035) ( 0.01, 0.02, 0.01) +185: torsion ( -0.164, 1.531, -1.382) ( -0.164, 1.531, -1.382) ( 0.00, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 11.526, 9.265, 4.509) ( 11.526, 9.265, 4.509) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 ( 20.537, -29.022, 23.780) ( 20.545, -29.015, 23.784) ( 0.04, 0.03, 0.02) +185: bond ( 24.834, -23.991, 13.351) ( 24.840, -23.986, 13.352) ( 0.02, 0.02, 0.01) +185: angle ( -6.292, 6.628, 23.610) ( -6.291, 6.629, 23.612) ( 0.02, 0.02, 0.01) +185: torsion ( -6.259, -5.825, 1.181) ( -6.259, -5.824, 1.181) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 8.254, -5.834, -14.362) ( 8.254, -5.834, -14.362) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (-43.374, -6.951, -15.471) (-43.366, -6.946, -15.466) ( 0.02, 0.08, 0.03) +185: bond (-26.465, -20.050, -18.073) (-26.458, -20.046, -18.070) ( 0.03, 0.02, 0.02) +185: angle (-22.465, 13.906, 17.462) (-22.463, 13.907, 17.463) ( 0.01, 0.01, 0.01) +185: torsion ( -1.086, 6.316, -5.417) ( -1.086, 6.316, -5.417) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.642, -7.123, -9.443) ( 6.642, -7.123, -9.443) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 15.948, 34.448, -19.332) ( 15.953, 34.454, -19.324) ( 0.03, 0.02, 0.04) +185: bond ( 16.798, 19.680, -23.891) ( 16.801, 19.684, -23.884) ( 0.02, 0.02, 0.03) +185: angle (-10.822, 23.211, 11.518) (-10.821, 23.214, 11.520) ( 0.01, 0.01, 0.01) +185: torsion ( 5.216, -0.584, 3.188) ( 5.217, -0.584, 3.188) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00) +185: bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01) +185: angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00) +185: torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 57.378, 5.546, 71.824) ( 57.379, 5.546, 71.826) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-145.350, 50.635, -141.965) (-143.708, 50.990, -143.276) ( 1.13, 0.70, 0.92) +185: bond ( 1.016, 4.265, 2.313) ( 1.017, 4.290, 2.320) ( 0.14, 0.59, 0.32) +185: angle (-79.797, 65.627, -86.381) (-79.793, 65.629, -86.377) ( 0.00, 0.00, 0.00) +185: torsion ( -5.607, -1.263, 4.795) ( -5.607, -1.263, 4.794) ( 0.01, 0.00, 0.01) +185: oop ( -7.179, -1.487, 5.896) ( -5.542, -1.159, 4.573) (22.81, 22.04, 22.44) +185: vdw (-53.784, -16.507, -68.588) (-53.783, -16.507, -68.586) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 32 # gradients +185: ok 33 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 ( 58.134, -10.875, -0.081) ( 58.181, -10.849, -0.045) ( 0.08, 0.25, 0.29) +185: bond ( 73.768, -13.768, 0.023) ( 73.796, -13.759, 0.044) ( 0.04, 0.07, 0.05) +185: angle ( 49.990, -9.420, -0.117) ( 50.007, -9.416, -0.108) ( 0.03, 0.05, 0.11) +185: torsion ( 0.011, 0.023, -0.030) ( 0.011, 0.036, -0.024) ( 0.00, 0.03, 0.02) +185: oop ( 0.000, 0.002, -0.002) ( 0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) +185: vdw (-65.635, 12.288, 0.045) (-65.634, 12.288, 0.045) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 ( 17.936, -8.798, 14.818) ( 17.982, -8.750, 14.845) ( 0.26, 0.55, 0.18) +185: bond ( 92.410, -51.103, -50.286) ( 92.439, -51.094, -50.266) ( 0.03, 0.02, 0.04) +185: angle (-30.881, 18.740, 19.424) (-30.868, 18.746, 19.435) ( 0.04, 0.03, 0.06) +185: torsion ( -1.948, -10.270, 6.861) ( -1.947, -10.256, 6.867) ( 0.03, 0.13, 0.09) +185: oop ( -0.022, -0.118, 0.078) ( -0.019, -0.099, 0.066) ( 0.01, 0.23, 0.10) +185: vdw (-41.623, 33.953, 38.741) (-41.622, 33.954, 38.742) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 ( 15.352, -1.265, -23.223) ( 15.386, -1.280, -23.156) ( 0.22, 1.16, 0.29) +185: bond ( 13.918, -47.527, -68.607) ( 13.946, -47.517, -68.587) ( 0.20, 0.02, 0.03) +185: angle (-38.335, 4.459, -1.411) (-38.321, 4.465, -1.400) ( 0.04, 0.13, 0.81) +185: torsion ( 2.965, 11.890, -8.461) ( 2.966, 11.904, -8.455) ( 0.02, 0.11, 0.07) +185: oop ( 0.050, 0.265, -0.177) ( 0.041, 0.221, -0.147) ( 0.04, 1.17, 0.53) +185: vdw ( 36.754, 29.647, 55.432) ( 36.754, 29.648, 55.433) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (-40.712, 7.792, 0.007) (-40.667, 7.823, 0.043) ( 0.11, 0.40, 0.03) +185: bond (-109.736, 20.629, 0.231) (-109.709, 20.639, 0.252) ( 0.02, 0.05, 0.48) +185: angle ( 17.485, -3.318, -0.068) ( 17.501, -3.312, -0.059) ( 0.09, 0.20, 0.06) +185: torsion ( -0.039, 0.145, -0.122) ( -0.038, 0.157, -0.115) ( 0.00, 0.17, 0.08) +185: oop ( -0.002, -0.010, 0.005) ( -0.001, -0.008, 0.005) ( 0.00, 0.00, 0.00) +185: vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05) +185: bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03) +185: angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80) +185: torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08) +185: oop ( -0.045, -0.241, 0.160) ( -0.037, -0.200, 0.133) ( 0.03, 0.98, 0.42) +185: vdw ( 23.462, -40.924, -55.472) ( 23.462, -40.924, -55.471) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 20.073, 0.769, -14.669) ( 20.113, 0.780, -14.618) ( 0.20, 0.86, 0.34) +185: bond (104.923, 13.970, 49.896) (104.952, 13.980, 49.916) ( 0.03, 0.07, 0.04) +185: angle (-35.503, -6.310, -19.372) (-35.489, -6.305, -19.361) ( 0.04, 0.08, 0.06) +185: torsion ( 1.762, 9.580, -6.418) ( 1.763, 9.594, -6.412) ( 0.02, 0.14, 0.09) +185: oop ( 0.020, 0.108, -0.072) ( 0.017, 0.091, -0.061) ( 0.01, 0.18, 0.08) +185: vdw (-51.130, -16.580, -38.702) (-51.129, -16.579, -38.701) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 ( 35.266, -6.336, -0.207) ( 35.310, -6.298, -0.180) ( 0.12, 0.59, 0.57) +185: bond ( 27.589, -4.880, -0.212) ( 27.616, -4.858, -0.203) ( 0.10, 0.44, 0.17) +185: angle ( 11.180, -2.101, 0.012) ( 11.195, -2.091, 0.018) ( 0.14, 0.46, 0.01) +185: torsion ( -0.002, -0.016, 0.003) ( -0.002, -0.011, 0.015) ( 0.00, 0.01, 0.00) +185: oop ( 0.000, -0.000, -0.001) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.501, 0.661, -0.010) ( -3.500, 0.662, -0.009) ( 0.04, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (-67.073, -4.316, 14.211) (-67.033, -4.278, 14.239) ( 0.06, 0.89, 0.20) +185: bond (-28.824, -42.695, 28.615) (-28.796, -42.676, 28.622) ( 0.10, 0.04, 0.03) +185: angle ( -8.910, -51.456, 31.603) ( -8.899, -51.445, 31.607) ( 0.12, 0.02, 0.01) +185: torsion ( 0.402, 2.129, 3.572) ( 0.402, 2.134, 3.587) ( 0.01, 0.25, 0.41) +185: oop ( -0.001, -0.006, -0.010) ( -0.001, -0.005, -0.008) ( 0.00, 0.00, 0.00) +185: vdw (-29.740, 87.712, -49.570) (-29.740, 87.714, -49.569) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (252.726, 124.577, -102.566) (252.769, 124.618, -102.539) ( 0.02, 0.03, 0.03) +185: bond ( -4.102, -5.208, 3.529) ( -4.072, -5.183, 3.537) ( 0.72, 0.48, 0.24) +185: angle (190.866, 62.770, -58.735) (190.879, 62.781, -58.731) ( 0.01, 0.02, 0.01) +185: torsion ( -0.008, -0.046, -0.082) ( -0.008, -0.041, -0.069) ( 0.00, 0.02, 0.11) +185: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 65.970, 67.061, -47.275) ( 65.971, 67.062, -47.275) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 (-228.789, 42.830, 0.196) (-228.758, 42.865, 0.217) ( 0.01, 0.08, 0.40) +185: bond (-23.988, 4.534, -0.038) (-23.972, 4.563, -0.027) ( 0.07, 0.64, 0.04) +185: angle (-243.722, 45.545, 0.214) (-243.707, 45.548, 0.216) ( 0.01, 0.01, 0.03) +185: torsion ( 0.006, 0.031, 0.048) ( 0.006, 0.034, 0.056) ( 0.00, 0.01, 0.04) +185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.002) ( 0.00, 0.00, 0.00) +185: vdw ( 38.914, -7.281, -0.030) ( 38.915, -7.281, -0.030) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (190.044, -207.691, 102.032) (190.089, -207.650, 102.060) ( 0.02, 0.02, 0.03) +185: bond ( -2.495, 6.201, -3.435) ( -2.461, 6.222, -3.426) ( 1.33, 0.34, 0.25) +185: angle (155.225, -127.437, 58.396) (155.236, -127.424, 58.400) ( 0.01, 0.01, 0.01) +185: torsion ( -0.012, -0.067, -0.118) ( -0.012, -0.062, -0.105) ( 0.00, 0.03, 0.15) +185: oop ( -0.001, -0.004, -0.006) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) +185: vdw ( 37.327, -86.385, 47.195) ( 37.327, -86.383, 47.195) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-60.187, 27.700, -13.820) (-60.146, 27.735, -13.795) ( 0.07, 0.13, 0.18) +185: bond (-10.799, 49.795, -28.441) (-10.771, 49.815, -28.434) ( 0.25, 0.04, 0.03) +185: angle ( 10.364, 51.026, -31.537) ( 10.376, 51.036, -31.533) ( 0.12, 0.02, 0.01) +185: torsion ( -0.390, -2.077, -3.496) ( -0.390, -2.071, -3.481) ( 0.01, 0.25, 0.42) +185: oop ( 0.002, 0.008, 0.013) ( 0.001, 0.007, 0.011) ( 0.00, 0.00, 0.00) +185: vdw (-59.364, -71.052, 49.642) (-59.362, -71.051, 49.643) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 ( -0.582, 7.403, -4.825) ( -0.574, 7.413, -4.817) ( 0.48, 0.13, 0.17) +185: bond ( 6.712, 7.382, -5.157) ( 6.717, 7.388, -5.154) ( 0.08, 0.09, 0.06) +185: angle ( -8.182, 5.707, -2.478) ( -8.180, 5.708, -2.478) ( 0.03, 0.02, 0.01) +185: torsion ( -0.038, -0.202, -0.342) ( -0.038, -0.201, -0.338) ( 0.00, 0.03, 0.13) +185: oop ( -0.001, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) +185: vdw ( 0.927, -5.481, 3.157) ( 0.927, -5.481, 3.157) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (-56.958, -6.366, 10.362) (-56.952, -6.354, 10.368) ( 0.01, 0.18, 0.06) +185: bond ( -5.954, 11.782, -6.350) ( -5.952, 11.792, -6.347) ( 0.04, 0.08, 0.05) +185: angle (-53.718, -18.080, 16.780) (-53.714, -18.080, 16.780) ( 0.01, 0.00, 0.00) +185: torsion ( 0.017, 0.088, 0.147) ( 0.017, 0.089, 0.150) ( 0.00, 0.01, 0.04) +185: oop ( 0.000, 0.000, 0.001) ( 0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 2.697, -0.156, -0.215) ( 2.697, -0.156, -0.215) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( -9.625, -15.532, -18.122) ( -9.591, -15.488, -18.101) ( 0.34, 0.28, 0.12) +185: bond (-59.579, -42.061, -79.510) (-59.561, -42.043, -79.491) ( 0.03, 0.04, 0.02) +185: angle ( 48.208, 11.512, 31.711) ( 48.218, 11.520, 31.720) ( 0.02, 0.07, 0.03) +185: torsion ( -3.549, -1.214, 3.285) ( -3.548, -1.211, 3.286) ( 0.03, 0.28, 0.05) +185: oop ( -0.015, -0.082, 0.055) ( -0.013, -0.068, 0.045) ( 0.00, 0.12, 0.05) +185: vdw ( 5.311, 16.313, 26.338) ( 5.312, 16.313, 26.338) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-58.385, 10.937, 0.090) (-58.367, 10.941, 0.094) ( 0.03, 0.04, 0.04) +185: bond (-50.199, 9.397, 0.031) (-50.181, 9.397, 0.030) ( 0.04, 0.00, 0.00) +185: angle ( 0.005, 0.027, 0.040) ( 0.005, 0.028, 0.044) ( 0.00, 0.00, 0.01) +185: torsion ( -0.003, -0.020, 0.011) ( -0.003, -0.018, 0.012) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( -8.188, 1.535, 0.008) ( -8.188, 1.535, 0.008) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-49.770, 31.442, 33.871) (-49.762, 31.448, 33.884) ( 0.02, 0.02, 0.04) +185: bond (-19.987, 26.705, 34.335) (-19.984, 26.711, 34.344) ( 0.02, 0.02, 0.03) +185: angle ( 8.426, 1.110, 4.041) ( 8.430, 1.110, 4.042) ( 0.05, 0.01, 0.02) +185: torsion ( -0.173, -0.918, 0.610) ( -0.173, -0.915, 0.611) ( 0.00, 0.20, 0.06) +185: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.009, -0.006) ( 0.00, 0.00, 0.00) +185: vdw (-38.038, 4.533, -5.108) (-38.037, 4.533, -5.107) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 ( -3.379, 17.606, 18.634) ( -3.351, 17.623, 18.673) ( 0.84, 0.10, 0.21) +185: bond (-40.343, 60.834, 79.794) (-40.326, 60.853, 79.813) ( 0.04, 0.03, 0.02) +185: angle ( 40.876, -28.301, -31.675) ( 40.887, -28.294, -31.666) ( 0.03, 0.03, 0.03) +185: torsion ( -2.934, 2.121, -3.092) ( -2.933, 2.124, -3.090) ( 0.05, 0.15, 0.05) +185: oop ( 0.014, 0.074, -0.049) ( 0.011, 0.061, -0.041) ( 0.00, 0.09, 0.04) +185: vdw ( -0.992, -17.122, -26.344) ( -0.991, -17.122, -26.343) ( 0.08, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (-57.727, -11.202, -33.706) (-57.717, -11.194, -33.695) ( 0.02, 0.07, 0.03) +185: bond (-28.238, -17.597, -34.196) (-28.231, -17.594, -34.186) ( 0.02, 0.01, 0.03) +185: angle ( 7.423, -4.071, -4.039) ( 7.426, -4.070, -4.038) ( 0.04, 0.02, 0.02) +185: torsion ( 0.171, 0.926, -0.620) ( 0.171, 0.928, -0.619) ( 0.00, 0.21, 0.06) +185: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.009, 0.006) ( 0.00, 0.00, 0.00) +185: vdw (-37.082, 9.551, 5.142) (-37.081, 9.551, 5.142) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 ( -3.086, -6.733, 4.771) ( -3.080, -6.722, 4.778) ( 0.18, 0.17, 0.14) +185: bond ( 3.610, -9.358, 5.158) ( 3.612, -9.348, 5.162) ( 0.04, 0.11, 0.06) +185: angle ( -9.573, -2.338, 2.462) ( -9.570, -2.338, 2.462) ( 0.04, 0.01, 0.01) +185: torsion ( 0.035, 0.184, 0.307) ( 0.035, 0.185, 0.311) ( 0.00, 0.02, 0.12) +185: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 2.842, 4.777, -3.160) ( 2.842, 4.777, -3.160) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (-50.786, 26.653, -10.315) (-50.777, 26.662, -10.309) ( 0.02, 0.03, 0.06) +185: bond ( -9.730, -8.776, 6.304) ( -9.723, -8.770, 6.307) ( 0.07, 0.06, 0.05) +185: angle (-43.615, 36.322, -16.724) (-43.613, 36.324, -16.723) ( 0.01, 0.01, 0.00) +185: torsion ( -0.012, -0.064, -0.108) ( -0.012, -0.063, -0.105) ( 0.00, 0.01, 0.03) +185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 2.571, -0.830, 0.211) ( 2.571, -0.830, 0.211) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 ( 18.552, -36.973, 15.506) ( 18.557, -36.964, 15.511) ( 0.03, 0.02, 0.04) +185: bond ( 19.795, -29.611, 20.399) ( 19.798, -29.604, 20.402) ( 0.02, 0.02, 0.02) +185: angle ( 2.872, -9.105, -16.001) ( 2.874, -9.104, -15.999) ( 0.06, 0.02, 0.01) +185: torsion ( -4.473, -0.508, 3.603) ( -4.472, -0.508, 3.603) ( 0.01, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.357, 2.251, 7.504) ( 0.357, 2.251, 7.504) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( 36.577, 15.060, -24.810) ( 36.584, 15.067, -24.806) ( 0.02, 0.05, 0.02) +185: bond ( 27.162, 26.884, -15.139) ( 27.168, 26.890, -15.137) ( 0.02, 0.02, 0.01) +185: angle ( 2.427, -9.455, -12.439) ( 2.428, -9.453, -12.436) ( 0.05, 0.01, 0.02) +185: torsion ( 6.153, -6.780, -0.999) ( 6.153, -6.779, -0.999) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.835, 4.410, 3.766) ( 0.835, 4.410, 3.766) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 (-11.279, 28.142, 28.721) (-11.271, 28.148, 28.729) ( 0.06, 0.02, 0.03) +185: bond (-22.714, 19.690, 26.873) (-22.710, 19.693, 26.879) ( 0.02, 0.02, 0.02) +185: angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01) +185: torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 36.135, 7.547, 23.381) ( 36.136, 7.547, 23.381) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 30.867, 27.740, -15.486) ( 30.875, 27.745, -15.480) ( 0.03, 0.02, 0.04) +185: bond ( 29.150, 20.548, -20.555) ( 29.157, 20.551, -20.551) ( 0.02, 0.02, 0.02) +185: angle ( 5.951, 7.443, 15.888) ( 5.952, 7.445, 15.890) ( 0.02, 0.03, 0.01) +185: torsion ( -3.753, 1.953, -3.371) ( -3.753, 1.953, -3.371) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.482, -2.204, -7.448) ( -0.482, -2.204, -7.448) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (-20.778, -21.871, -28.929) (-20.769, -21.868, -28.921) ( 0.04, 0.02, 0.03) +185: bond (-28.443, -10.256, -26.879) (-28.436, -10.256, -26.873) ( 0.02, 0.01, 0.02) +185: angle (-21.731, 14.745, 17.364) (-21.729, 14.747, 17.365) ( 0.01, 0.01, 0.01) +185: torsion ( -1.517, -6.225, 3.980) ( -1.517, -6.224, 3.980) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 30.913, -20.135, -23.394) ( 30.913, -20.135, -23.394) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 ( 28.514, -27.461, 24.727) ( 28.519, -27.450, 24.731) ( 0.01, 0.04, 0.02) +185: bond ( 15.752, -34.951, 15.142) ( 15.753, -34.941, 15.143) ( 0.01, 0.03, 0.01) +185: angle ( 5.736, 7.985, 12.454) ( 5.737, 7.985, 12.456) ( 0.03, 0.01, 0.02) +185: torsion ( 7.864, 3.952, 0.936) ( 7.865, 3.952, 0.936) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.837, -4.447, -3.804) ( -0.837, -4.446, -3.804) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 34 # gradients +185: ok 35 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-90.675, -167.099, -64.344) (-87.455, -178.051, -63.759) ( 3.55, 6.55, 0.91) +185: bond (-33.270, -17.000, -46.382) (-33.242, -16.994, -46.354) ( 0.08, 0.04, 0.06) +185: angle (-62.913, -173.302, -32.437) (-62.903, -173.290, -32.425) ( 0.02, 0.01, 0.03) +185: torsion ( 6.086, -15.462, 0.527) ( 6.087, -15.461, 0.527) ( 0.01, 0.01, 0.01) +185: oop ( -8.054, 28.772, -1.032) ( -4.873, 17.801, -0.487) (39.50, 38.13, 52.84) +185: vdw ( 7.475, 9.893, 14.979) ( 7.476, 9.893, 14.979) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-103.146, 41.250, 84.469) (-103.105, 45.401, 84.027) ( 0.04, 10.06, 0.52) +185: bond (-30.404, -27.951, -31.777) (-30.376, -27.932, -31.758) ( 0.09, 0.07, 0.06) +185: angle (-31.174, 77.031, 52.648) (-31.161, 77.043, 52.663) ( 0.04, 0.02, 0.03) +185: torsion ( -4.894, 4.019, 4.600) ( -4.893, 4.020, 4.601) ( 0.02, 0.03, 0.02) +185: oop ( -0.033, -10.860, 1.008) ( -0.033, -6.741, 0.530) ( 0.00, 37.93, 47.45) +185: vdw (-36.642, -0.989, 57.990) (-36.641, -0.988, 57.991) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15) +185: bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07) +185: angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39) +185: torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04) +185: oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37) +185: vdw (-56.682, -18.496, 38.758) (-56.680, -18.496, 38.759) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( -5.276, 111.452, 24.795) ( -9.577, 124.457, 23.520) (81.52, 11.67, 5.14) +185: bond ( 5.718, -13.679, 1.610) ( 5.745, -13.670, 1.639) ( 0.49, 0.07, 1.86) +185: angle ( -4.728, 149.502, 36.591) ( -4.717, 149.515, 36.602) ( 0.23, 0.01, 0.03) +185: torsion ( -4.261, 13.887, -0.390) ( -4.260, 13.888, -0.390) ( 0.01, 0.01, 0.01) +185: oop ( 10.173, -30.870, 2.958) ( 5.833, -17.888, 1.640) (42.67, 42.05, 44.54) +185: vdw (-12.177, -7.388, -15.973) (-12.177, -7.388, -15.972) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (102.097, -25.297, -59.457) (102.166, -29.987, -58.713) ( 0.07, 18.54, 1.25) +185: bond ( 25.868, 27.546, 31.723) ( 25.896, 27.565, 31.742) ( 0.11, 0.07, 0.06) +185: angle ( 24.790, -68.458, -33.211) ( 24.803, -68.446, -33.196) ( 0.05, 0.02, 0.05) +185: torsion ( 3.373, -3.168, -4.940) ( 3.374, -3.167, -4.939) ( 0.03, 0.04, 0.02) +185: oop ( -0.050, 11.256, -1.573) ( -0.023, 6.533, -0.866) ( 0.14, 41.96, 44.95) +185: vdw ( 48.115, 7.528, -51.455) ( 48.116, 7.528, -51.453) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 79.570, 81.165, -78.597) ( 78.042, 84.901, -77.656) ( 1.92, 4.60, 1.20) +185: bond (-19.273, -25.557, -37.733) (-19.254, -25.537, -37.706) ( 0.10, 0.08, 0.07) +185: angle ( 29.490, 90.204, -7.490) ( 29.505, 90.216, -7.477) ( 0.05, 0.01, 0.17) +185: torsion ( 3.940, 6.176, -2.944) ( 3.941, 6.178, -2.943) ( 0.03, 0.02, 0.02) +185: oop ( 3.919, -9.828, -2.445) ( 2.355, -6.125, -1.545) (39.91, 37.67, 36.82) +185: vdw ( 61.493, 20.170, -27.985) ( 61.495, 20.171, -27.985) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (-43.204, -52.831, -65.365) (-40.815, -56.811, -63.752) ( 5.53, 7.53, 2.47) +185: bond ( 0.620, 1.263, 1.049) ( 0.640, 1.284, 1.072) ( 1.25, 1.69, 2.16) +185: angle (-13.478, -60.077, -32.968) (-13.467, -60.067, -32.957) ( 0.08, 0.02, 0.03) +185: torsion ( -0.041, 0.026, 0.006) ( -0.041, 0.027, 0.006) ( 0.00, 0.00, 0.00) +185: oop ( -5.566, 9.470, -3.724) ( -3.208, 5.458, -2.146) (42.36, 42.37, 42.38) +185: vdw (-24.739, -3.513, -29.728) (-24.739, -3.513, -29.727) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (590.421, -413.338, -453.174) (588.830, -410.163, -454.033) ( 0.27, 0.77, 0.19) +185: bond (281.609, -267.251, -266.649) (281.625, -267.221, -266.622) ( 0.01, 0.01, 0.01) +185: angle (301.536, -151.745, -201.468) (301.544, -151.733, -201.459) ( 0.00, 0.01, 0.00) +185: torsion ( -3.751, 8.569, -5.610) ( -3.751, 8.569, -5.608) ( 0.00, 0.00, 0.03) +185: oop ( 4.159, -7.991, 2.085) ( 2.544, -4.858, 1.187) (38.83, 39.21, 43.09) +185: vdw ( 6.867, 5.080, 18.468) ( 6.868, 5.080, 18.469) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-252.186, 46.511, 376.531) (-252.182, 46.516, 376.551) ( 0.00, 0.01, 0.01) +185: bond (-119.597, -128.814, 352.507) (-119.596, -128.812, 352.526) ( 0.00, 0.00, 0.01) +185: angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01) +185: torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) +181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) +181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) +181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) +181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) +181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) +181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) +181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) +181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) +181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) +181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) +181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) +181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) +181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) +181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) +181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) +181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) +181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) +181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) +181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) +181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) +181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) +181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) +181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) +181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) +181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) +181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) +181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) +181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) +181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) +181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) +181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) +181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) +181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) +181: ok 28 # gradients +181: ok 29 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +185: vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00) +185: bond (-38.911, 392.669, -61.048) (-38.912, 392.692, -61.049) ( 0.00, 0.01, 0.00) +185: angle (-127.613, 12.252, 160.145) (-127.610, 12.252, 160.149) ( 0.00, 0.00, 0.00) +185: torsion ( -2.732, -0.720, -2.890) ( -2.732, -0.720, -2.890) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.557, 10.317, 10.242) ( -5.557, 10.317, 10.242) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (-20.966, -20.102, 4.975) (-20.928, -20.032, 4.860) ( 0.18, 0.35, 2.30) +185: bond (-41.860, 12.275, 5.586) (-41.836, 12.302, 5.588) ( 0.06, 0.22, 0.04) +185: angle ( 69.839, -39.509, -31.067) ( 69.854, -39.497, -31.064) ( 0.02, 0.03, 0.01) +185: torsion ( -0.189, -6.630, 19.989) ( -0.189, -6.629, 20.004) ( 0.00, 0.01, 0.08) +185: oop ( 0.011, -0.185, 0.813) ( 0.009, -0.153, 0.679) ( 0.00, 0.58, 10.96) +185: vdw (-48.767, 13.946, 9.654) (-48.766, 13.946, 9.654) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-48.581, -9.470, -19.172) (-48.539, -9.460, -19.017) ( 0.09, 0.10, 0.81) +185: bond ( -0.522, -5.772, -1.974) ( -0.494, -5.746, -1.972) ( 1.41, 0.45, 0.11) +185: angle ( -0.732, 44.691, 10.937) ( -0.720, 44.702, 10.937) ( 0.94, 0.03, 0.01) +185: torsion ( -0.099, 3.487, -16.209) ( -0.099, 3.488, -16.189) ( 0.00, 0.03, 0.12) +185: oop ( -0.009, 0.183, -0.813) ( -0.008, 0.154, -0.681) ( 0.00, 0.55, 10.78) +185: vdw (-47.219, -52.059, -11.113) (-47.218, -52.058, -11.113) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 ( 9.293, -180.393, -83.284) ( 9.342, -180.430, -82.952) ( 0.53, 0.02, 0.40) +185: bond ( 24.471, 24.991, 4.696) ( 24.500, 25.014, 4.698) ( 0.12, 0.09, 0.05) +185: angle ( 25.642, -148.454, -38.576) ( 25.652, -148.439, -38.575) ( 0.04, 0.01, 0.00) +185: torsion ( -0.403, 5.757, -21.735) ( -0.403, 5.759, -21.714) ( 0.00, 0.02, 0.09) +185: oop ( -0.046, 0.462, -1.801) ( -0.038, 0.384, -1.493) ( 0.04, 3.62, 17.10) +185: vdw (-40.370, -63.151, -25.868) (-40.369, -63.148, -25.869) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (-42.054, 117.304, 95.769) (-42.015, 117.511, 95.181) ( 0.09, 0.18, 0.61) +185: bond ( 37.481, 29.457, 7.570) ( 37.518, 29.484, 7.573) ( 0.10, 0.09, 0.04) +185: angle (-87.919, 119.484, 35.823) (-87.903, 119.502, 35.823) ( 0.02, 0.02, 0.00) +185: torsion ( 0.037, -18.981, 76.061) ( 0.037, -18.979, 76.080) ( 0.00, 0.01, 0.03) +185: oop ( 0.098, -0.925, 3.573) ( 0.082, -0.766, 2.961) ( 0.16, 14.72, 17.12) +185: vdw ( 8.249, -11.731, -27.257) ( 8.251, -11.730, -27.257) ( 0.02, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( -1.243, 58.634, -46.276) ( -1.214, 58.603, -45.898) ( 2.34, 0.05, 0.82) +185: bond (-12.815, -46.771, -13.270) (-12.788, -46.744, -13.267) ( 0.21, 0.06, 0.02) +185: angle (-11.262, 40.158, 14.208) (-11.244, 40.172, 14.209) ( 0.15, 0.04, 0.01) +185: torsion ( -0.183, 11.511, -45.098) ( -0.182, 11.513, -45.079) ( 0.01, 0.02, 0.04) +185: oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15) +185: vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69) +185: bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16) +185: angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01) +185: torsion ( 0.769, -2.246, 11.569) ( 0.769, -2.244, 11.589) ( 0.00, 0.06, 0.17) +185: oop ( -0.003, -0.515, 1.925) ( -0.002, -0.430, 1.604) ( 0.00, 4.40, 16.70) +185: vdw (-45.480, 59.229, 20.751) (-45.480, 59.232, 20.751) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-192.991, -395.724, -129.219) (-192.952, -395.744, -128.985) ( 0.02, 0.00, 0.18) +185: bond (-83.920, -169.485, -3.556) (-83.894, -169.461, -3.554) ( 0.03, 0.01, 0.05) +185: angle (-42.478, -50.466, 12.902) (-42.472, -50.457, 12.906) ( 0.01, 0.02, 0.03) +185: torsion ( -6.887, -7.603, 23.877) ( -6.886, -7.602, 23.883) ( 0.01, 0.00, 0.02) +185: oop ( -0.030, 0.296, -1.145) ( -0.024, 0.239, -0.925) ( 0.02, 1.68, 19.26) +185: vdw (-59.677, -168.466, -161.298) (-59.676, -168.463, -161.295) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (112.561, 217.395, -31.782) (112.595, 217.437, -31.748) ( 0.03, 0.02, 0.11) +185: bond (-49.686, 185.503, 41.124) (-49.667, 185.531, 41.145) ( 0.04, 0.02, 0.05) +185: angle ( 82.350, 40.943, -55.198) ( 82.361, 40.956, -55.186) ( 0.01, 0.03, 0.02) +185: torsion ( 14.356, 1.064, -19.115) ( 14.358, 1.065, -19.114) ( 0.01, 0.09, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 65.542, -10.115, 1.408) ( 65.543, -10.115, 1.408) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( -7.556, -40.622, 47.751) ( -7.528, -40.592, 47.780) ( 0.37, 0.07, 0.06) +185: bond ( 8.410, 11.000, -20.862) ( 8.429, 11.018, -20.842) ( 0.22, 0.17, 0.10) +185: angle (-22.599, -32.864, 60.998) (-22.591, -32.855, 61.007) ( 0.04, 0.03, 0.01) +185: torsion ( -9.611, -2.930, -2.776) ( -9.609, -2.929, -2.775) ( 0.01, 0.04, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 16.243, -15.827, 10.390) ( 16.243, -15.827, 10.390) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 ( 1.672, -290.290, 5.310) ( 1.753, -290.231, 5.260) ( 4.83, 0.02, 0.95) +185: bond ( 48.860, -351.645, 36.679) ( 48.891, -351.609, 36.683) ( 0.06, 0.01, 0.01) +185: angle ( 22.349, 106.451, -23.941) ( 22.368, 106.474, -23.939) ( 0.09, 0.02, 0.01) +185: torsion (-11.068, 6.550, 9.919) (-11.065, 6.550, 9.936) ( 0.03, 0.01, 0.17) +185: oop ( -0.208, 0.011, 0.576) ( -0.182, 0.010, 0.502) ( 0.55, 0.00, 4.26) +185: vdw (-58.262, -51.657, -17.922) (-58.260, -51.656, -17.922) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (119.256, 619.890, 24.768) (119.296, 619.932, 24.770) ( 0.03, 0.01, 0.01) +185: bond (128.450, 492.247, 22.211) (128.464, 492.286, 22.213) ( 0.01, 0.01, 0.01) +185: angle (-17.445, 89.502, -16.170) (-17.428, 89.506, -16.167) ( 0.09, 0.00, 0.01) +185: torsion (-10.722, 1.793, 30.081) (-10.721, 1.793, 30.093) ( 0.02, 0.00, 0.04) +185: oop ( 0.038, 0.000, -0.106) ( 0.044, -0.002, -0.120) ( 0.02, 0.00, 0.14) +185: vdw ( 18.935, 36.347, -11.248) ( 18.937, 36.348, -11.248) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77) +185: bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01) +185: angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00) +185: torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25) +185: oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54) +185: vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (-23.983, -22.539, -15.355) (-23.974, -22.473, -15.214) ( 0.04, 0.29, 0.92) +185: bond (107.750, -252.321, 56.463) (107.775, -252.281, 56.468) ( 0.02, 0.02, 0.01) +185: angle (-188.480, 168.110, -74.826) (-188.460, 168.128, -74.824) ( 0.01, 0.01, 0.00) +185: torsion ( 4.764, -0.733, -12.644) ( 4.767, -0.733, -12.617) ( 0.08, 0.01, 0.21) +185: oop ( 0.167, -0.024, -0.427) ( 0.126, -0.018, -0.319) ( 0.69, 0.02, 4.59) +185: vdw ( 51.816, 62.429, 16.078) ( 51.817, 62.430, 16.078) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 (-340.956, 471.644, -155.708) (-340.799, 471.689, -155.922) ( 0.05, 0.01, 0.14) +185: bond (-87.772, 315.177, -53.391) (-87.729, 315.209, -53.383) ( 0.05, 0.01, 0.01) +185: angle (-266.595, 179.453, -119.794) (-266.580, 179.480, -119.794) ( 0.01, 0.02, 0.00) +185: torsion ( -3.047, 0.367, 8.319) ( -3.044, 0.367, 8.338) ( 0.10, 0.00, 0.23) +185: oop ( -0.533, 0.079, 1.372) ( -0.437, 0.065, 1.131) ( 5.14, 0.12, 17.58) +185: vdw ( 16.992, -23.433, 7.787) ( 16.992, -23.432, 7.787) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 (125.716, -305.181, 59.352) (125.829, -305.134, 59.218) ( 0.09, 0.02, 0.22) +185: bond (-30.214, 190.400, -29.022) (-30.176, 190.432, -29.016) ( 0.12, 0.02, 0.02) +185: angle (111.351, -427.295, 73.315) (111.360, -427.271, 73.317) ( 0.01, 0.01, 0.00) +185: torsion ( 6.776, -0.115, -18.396) ( 6.779, -0.115, -18.376) ( 0.05, 0.00, 0.11) +185: oop ( -0.289, 0.080, 0.729) ( -0.226, 0.067, 0.569) ( 1.83, 0.11, 11.64) +185: vdw ( 38.092, -68.250, 32.725) ( 38.092, -68.247, 32.725) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (-217.964, -53.713, -70.476) (-217.943, -53.662, -70.386) ( 0.01, 0.09, 0.13) +185: bond (-129.118, -144.702, -38.830) (-129.088, -144.673, -38.826) ( 0.02, 0.02, 0.01) +185: angle (-92.939, 94.229, -67.021) (-92.923, 94.245, -67.016) ( 0.02, 0.02, 0.01) +185: torsion ( -0.862, -0.355, 1.681) ( -0.860, -0.355, 1.692) ( 0.17, 0.01, 0.62) +185: oop ( 0.159, -0.034, -0.406) ( 0.132, -0.028, -0.336) ( 0.43, 0.02, 2.81) +185: vdw ( 4.796, -2.851, 34.099) ( 4.796, -2.851, 34.100) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (309.239, -201.556, 101.651) (309.302, -201.516, 101.608) ( 0.02, 0.02, 0.04) +185: bond (248.311, -157.888, 106.012) (248.345, -157.860, 106.018) ( 0.01, 0.02, 0.01) +185: angle ( 48.554, -35.777, 18.789) ( 48.560, -35.759, 18.792) ( 0.01, 0.05, 0.01) +185: torsion ( 9.873, -2.247, -25.452) ( 9.874, -2.247, -25.445) ( 0.01, 0.00, 0.03) +185: oop ( -0.142, 0.030, 0.372) ( -0.120, 0.025, 0.314) ( 0.31, 0.01, 2.16) +185: vdw ( 2.642, -5.673, 1.931) ( 2.643, -5.673, 1.931) ( 0.02, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 ( 87.379, -176.189, 45.678) ( 87.415, -176.122, 45.774) ( 0.04, 0.04, 0.21) +185: bond (-122.952, 125.551, -56.601) (-122.912, 125.596, -56.593) ( 0.03, 0.04, 0.01) +185: angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00) +185: torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65) +185: oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55) +185: vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48) +185: bond (-13.342, 5.622, -5.580) (-13.316, 5.627, -5.576) ( 0.19, 0.08, 0.08) +185: angle ( 29.775, 77.751, 7.356) ( 29.777, 77.759, 7.356) ( 0.00, 0.01, 0.01) +185: torsion ( 1.225, -0.163, -3.094) ( 1.225, -0.163, -3.091) ( 0.05, 0.00, 0.12) +185: oop ( 0.284, -0.046, -0.725) ( 0.216, -0.035, -0.551) ( 1.94, 0.05, 12.68) +185: vdw ( 10.696, -2.404, 4.196) ( 10.696, -2.404, 4.196) ( 0.00, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (-51.769, 170.421, -28.422) (-51.718, 170.451, -28.427) ( 0.10, 0.02, 0.02) +185: bond (-57.140, -0.068, -21.182) (-57.114, -0.050, -21.162) ( 0.05, 0.13, 0.09) +185: angle ( -4.494, 146.661, -12.973) ( -4.484, 146.674, -12.965) ( 0.24, 0.01, 0.07) +185: torsion ( -1.064, 4.904, 2.867) ( -1.063, 4.906, 2.871) ( 0.05, 0.03, 0.13) +185: oop ( -0.060, 0.012, 0.161) ( -0.046, 0.009, 0.123) ( 0.08, 0.00, 0.60) +185: vdw ( 10.989, 18.912, 2.706) ( 10.989, 18.913, 2.706) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-39.625, -46.446, 4.953) (-39.572, -46.418, 4.932) ( 0.13, 0.06, 0.43) +185: bond ( 24.264, 1.025, -37.484) ( 24.284, 1.044, -37.464) ( 0.08, 1.86, 0.05) +185: angle (-64.819, -62.366, 28.293) (-64.808, -62.354, 28.302) ( 0.02, 0.02, 0.03) +185: torsion ( 1.880, 5.952, 6.218) ( 1.882, 5.952, 6.219) ( 0.08, 0.01, 0.01) +185: oop ( -0.086, 0.018, 0.218) ( -0.066, 0.014, 0.166) ( 0.18, 0.01, 1.13) +185: vdw ( -0.864, 8.926, 7.708) ( -0.864, 8.926, 7.708) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 ( 17.161, 37.789, -11.581) ( 17.192, 37.821, -11.550) ( 0.18, 0.08, 0.27) +185: bond ( -6.574, -42.124, 16.847) ( -6.556, -42.105, 16.867) ( 0.28, 0.05, 0.12) +185: angle ( 18.684, 57.126, -24.812) ( 18.694, 57.137, -24.802) ( 0.05, 0.02, 0.04) +185: torsion ( 8.251, 21.142, 0.462) ( 8.253, 21.143, 0.462) ( 0.03, 0.01, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.200, 1.645, -4.077) ( -3.200, 1.645, -4.077) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 ( -4.601, -28.457, -17.819) ( -4.572, -28.428, -17.789) ( 0.61, 0.10, 0.16) +185: bond ( -2.307, 38.602, 27.693) ( -2.289, 38.622, 27.712) ( 0.80, 0.05, 0.07) +185: angle ( -1.034, -67.182, -17.928) ( -1.026, -67.173, -17.919) ( 0.78, 0.01, 0.05) +185: torsion ( 2.723, -0.138, 0.283) ( 2.724, -0.137, 0.284) ( 0.06, 0.01, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.981, 0.260, -27.867) ( -3.981, 0.260, -27.866) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 ( 9.373, -5.263, -5.246) ( 9.379, -5.250, -5.243) ( 0.06, 0.24, 0.06) +185: bond ( 6.793, -18.562, 0.914) ( 6.794, -18.550, 0.914) ( 0.03, 0.07, 0.01) +185: angle ( 12.826, 4.169, -10.756) ( 12.830, 4.169, -10.754) ( 0.03, 0.01, 0.02) +185: torsion ( 6.776, 2.158, -6.569) ( 6.777, 2.159, -6.568) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09) +185: bond ( 4.852, 7.538, -18.762) ( 4.853, 7.540, -18.751) ( 0.02, 0.03, 0.06) +185: angle ( 17.637, -2.460, 3.577) ( 17.641, -2.458, 3.577) ( 0.02, 0.08, 0.02) +185: torsion ( -2.872, 1.678, -0.068) ( -2.872, 1.678, -0.068) ( 0.01, 0.02, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-11.178, -3.161, 1.263) (-11.178, -3.161, 1.263) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 ( 13.034, 2.868, 7.553) ( 13.047, 2.872, 7.558) ( 0.11, 0.11, 0.06) +185: bond ( 19.930, -1.163, -2.917) ( 19.944, -1.163, -2.916) ( 0.07, 0.01, 0.01) +185: angle ( -0.525, 7.456, -6.566) ( -0.525, 7.459, -6.563) ( 0.00, 0.03, 0.06) +185: torsion ( 0.113, -3.557, 2.187) ( 0.113, -3.556, 2.187) ( 0.00, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.484, 0.132, 14.849) ( -6.484, 0.132, 14.849) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 ( 7.808, 6.534, 2.461) ( 7.812, 6.547, 2.466) ( 0.05, 0.20, 0.20) +185: bond ( -5.121, 18.462, -2.248) ( -5.120, 18.475, -2.248) ( 0.02, 0.07, 0.01) +185: angle ( 12.554, 2.071, -11.579) ( 12.556, 2.071, -11.575) ( 0.02, 0.01, 0.03) +185: torsion ( 8.704, 1.762, -5.344) ( 8.705, 1.762, -5.344) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.328, -15.761, 21.633) ( -8.328, -15.761, 21.633) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 ( 4.689, 1.345, 14.511) ( 4.695, 1.349, 14.523) ( 0.11, 0.32, 0.08) +185: bond ( -4.521, -7.164, 18.317) ( -4.520, -7.162, 18.328) ( 0.02, 0.03, 0.06) +185: angle ( -8.158, 5.530, 0.150) ( -8.155, 5.532, 0.151) ( 0.04, 0.04, 0.01) +185: torsion ( 2.436, -2.304, -0.299) ( 2.436, -2.304, -0.299) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 14.933, 5.283, -3.657) ( 14.933, 5.283, -3.657) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 ( -0.359, 4.608, 8.965) ( -0.353, 4.620, 8.968) ( 0.21, 0.28, 0.03) +185: bond ( -6.686, 18.075, -0.977) ( -6.685, 18.088, -0.977) ( 0.03, 0.07, 0.01) +185: angle (-13.717, -4.486, 10.782) (-13.713, -4.486, 10.784) ( 0.02, 0.01, 0.02) +185: torsion ( -5.879, -1.787, 7.143) ( -5.879, -1.787, 7.143) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 25.924, -7.195, -7.982) ( 25.924, -7.195, -7.982) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 40 (-15.640, -4.131, 5.459) (-15.626, -4.128, 5.464) ( 0.09, 0.07, 0.09) +185: bond (-20.987, 1.060, 3.290) (-20.973, 1.060, 3.290) ( 0.06, 0.01, 0.01) +185: angle ( 1.888, -7.800, 14.544) ( 1.888, -7.797, 14.548) ( 0.01, 0.03, 0.03) +185: torsion ( -0.238, 1.144, -1.889) ( -0.238, 1.144, -1.888) ( 0.00, 0.04, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.698, 1.465, -10.486) ( 3.698, 1.466, -10.486) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 41 ( -2.868, -8.359, 8.203) ( -2.864, -8.346, 8.208) ( 0.14, 0.16, 0.06) +185: bond ( 5.462, -18.914, 2.362) ( 5.463, -18.901, 2.362) ( 0.02, 0.07, 0.01) +185: angle (-11.884, -1.457, 15.815) (-11.882, -1.457, 15.819) ( 0.02, 0.01, 0.02) +185: torsion ( -6.481, -1.186, 5.499) ( -6.480, -1.186, 5.499) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 10.035, 13.198, -15.473) ( 10.035, 13.198, -15.472) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 42 ( 2.797, 3.776, 4.300) ( 2.801, 3.789, 4.303) ( 0.13, 0.35, 0.08) +185: bond ( -3.557, 12.409, -0.546) ( -3.556, 12.422, -0.546) ( 0.03, 0.10, 0.00) +185: angle ( 17.083, 5.825, 21.266) ( 17.086, 5.825, 21.269) ( 0.01, 0.00, 0.01) +185: torsion ( -0.038, -0.009, 0.033) ( -0.038, -0.009, 0.033) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.691, -14.448, -16.454) (-10.691, -14.448, -16.453) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 43 ( 8.026, 3.053, 2.790) ( 8.040, 3.056, 2.793) ( 0.17, 0.09, 0.13) +185: bond ( 12.762, -0.692, -1.574) ( 12.775, -0.692, -1.574) ( 0.11, 0.01, 0.02) +185: angle ( 2.727, 6.099, 19.454) ( 2.727, 6.101, 19.457) ( 0.00, 0.04, 0.01) +185: torsion ( 0.016, -0.402, 0.307) ( 0.016, -0.402, 0.307) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -7.478, -1.951, -15.397) ( -7.478, -1.951, -15.397) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 44 ( 1.200, 1.204, 8.941) ( 1.203, 1.208, 8.953) ( 0.28, 0.36, 0.14) +185: bond ( -2.604, -4.517, 11.804) ( -2.604, -4.515, 11.816) ( 0.02, 0.04, 0.10) +185: angle ( 16.627, 9.458, 7.279) ( 16.629, 9.461, 7.279) ( 0.01, 0.03, 0.01) +185: torsion ( 0.483, -0.369, -0.034) ( 0.483, -0.369, -0.034) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-13.306, -3.369, -10.108) (-13.306, -3.369, -10.108) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 45 ( 38.713, 44.328, 7.887) ( 38.722, 44.347, 7.854) ( 0.02, 0.04, 0.42) +185: bond ( 43.946, 43.820, 9.845) ( 43.953, 43.828, 9.845) ( 0.02, 0.02, 0.01) +185: angle ( -4.853, 4.607, 1.140) ( -4.851, 4.609, 1.140) ( 0.04, 0.04, 0.01) +185: torsion ( -0.054, 0.616, -2.505) ( -0.054, 0.616, -2.500) ( 0.00, 0.02, 0.19) +185: oop ( 0.003, -0.054, 0.231) ( 0.002, -0.045, 0.193) ( 0.00, 0.05, 0.89) +185: vdw ( -0.328, -4.660, -0.824) ( -0.328, -4.660, -0.824) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 46 (-18.395, 57.830, 23.586) (-18.389, 57.857, 23.541) ( 0.03, 0.05, 0.19) +185: bond (-10.669, 53.306, 13.917) (-10.668, 53.320, 13.918) ( 0.01, 0.03, 0.01) +185: angle ( 40.079, 7.653, 1.404) ( 40.082, 7.653, 1.404) ( 0.01, 0.00, 0.00) +185: torsion ( 0.080, -2.491, 9.598) ( 0.080, -2.490, 9.602) ( 0.00, 0.01, 0.05) +185: oop ( 0.007, -0.087, 0.339) ( 0.006, -0.074, 0.289) ( 0.00, 0.11, 1.71) +185: vdw (-47.891, -0.551, -1.672) (-47.889, -0.551, -1.672) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 47 ( 12.896, -47.842, -29.476) ( 12.902, -47.867, -29.330) ( 0.05, 0.05, 0.50) +185: bond ( 16.083, -55.844, -15.523) ( 16.084, -55.831, -15.522) ( 0.01, 0.02, 0.01) +185: angle ( 16.899, 4.635, 0.843) ( 16.903, 4.635, 0.843) ( 0.02, 0.01, 0.00) +185: torsion ( -0.281, 4.759, -17.416) ( -0.281, 4.760, -17.411) ( 0.00, 0.01, 0.03) +185: oop ( -0.003, 0.252, -0.909) ( -0.003, 0.213, -0.768) ( 0.00, 0.98, 12.78) +185: vdw (-19.802, -1.643, 3.528) (-19.801, -1.643, 3.528) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 48 (-13.369, -21.958, 16.625) (-13.356, -21.953, 16.629) ( 0.10, 0.02, 0.02) +185: bond (-18.943, -0.495, 4.460) (-18.930, -0.495, 4.461) ( 0.07, 0.00, 0.02) +185: angle ( 2.111, -25.347, 6.142) ( 2.111, -25.343, 6.145) ( 0.01, 0.02, 0.04) +185: torsion ( 2.357, 0.951, 10.106) ( 2.357, 0.952, 10.106) ( 0.00, 0.04, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.107, 2.933, -4.084) ( 1.107, 2.933, -4.084) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 49 ( 5.762, -15.925, 9.043) ( 5.768, -15.919, 9.052) ( 0.11, 0.04, 0.10) +185: bond ( 1.912, 1.900, 3.242) ( 1.915, 1.902, 3.250) ( 0.15, 0.15, 0.25) +185: angle (-32.893, -8.313, 24.245) (-32.891, -8.310, 24.246) ( 0.01, 0.04, 0.00) +185: torsion ( 0.587, 3.391, -2.331) ( 0.588, 3.391, -2.331) ( 0.03, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 36.156, -12.903, -16.113) ( 36.157, -12.903, -16.113) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 50 ( -1.794, 13.571, -14.957) ( -1.790, 13.584, -14.954) ( 0.22, 0.09, 0.02) +185: bond ( -5.047, 12.898, 0.979) ( -5.045, 12.910, 0.979) ( 0.04, 0.09, 0.01) +185: angle ( 6.345, 3.861, -18.227) ( 6.346, 3.862, -18.224) ( 0.03, 0.01, 0.01) +185: torsion ( -2.173, -0.796, -0.702) ( -2.172, -0.796, -0.702) ( 0.02, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.919, -2.393, 2.993) ( -0.919, -2.392, 2.993) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 51 ( 5.006, 11.117, -16.029) ( 5.019, 11.120, -16.025) ( 0.26, 0.02, 0.02) +185: bond ( 7.392, 0.592, -2.237) ( 7.405, 0.592, -2.236) ( 0.17, 0.01, 0.05) +185: angle (-10.078, 18.633, -28.438) (-10.078, 18.635, -28.435) ( 0.00, 0.01, 0.01) +185: torsion ( 0.198, 2.152, 1.225) ( 0.198, 2.152, 1.225) ( 0.00, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 7.494, -10.259, 13.421) ( 7.494, -10.259, 13.422) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 52 ( 0.874, 5.631, -19.225) ( 0.880, 5.637, -19.217) ( 0.47, 0.09, 0.05) +185: bond ( -6.958, -6.497, -10.205) ( -6.955, -6.494, -10.198) ( 0.05, 0.05, 0.07) +185: angle ( 6.830, 14.880, -14.137) ( 6.831, 14.882, -14.136) ( 0.02, 0.01, 0.01) +185: torsion ( 0.986, -0.661, -0.252) ( 0.986, -0.661, -0.252) ( 0.04, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.017, -2.090, 5.369) ( 0.017, -2.090, 5.369) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 53 (162.332, -31.360, 165.767) (162.312, -31.329, 165.841) ( 0.01, 0.10, 0.04) +185: bond ( 20.228, -169.925, 23.926) ( 20.227, -169.904, 23.926) ( 0.00, 0.01, 0.00) +185: angle ( 33.422, 5.569, 11.284) ( 33.427, 5.569, 11.285) ( 0.01, 0.00, 0.01) +185: torsion ( 11.888, -2.850, -30.292) ( 11.888, -2.850, -30.287) ( 0.01, 0.00, 0.01) +185: oop ( 0.236, -0.056, -0.599) ( 0.210, -0.050, -0.533) ( 0.62, 0.03, 3.94) +185: vdw ( 96.558, 135.903, 161.448) ( 96.559, 135.906, 161.451) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 54 ( 6.868, -11.480, 4.680) ( 6.872, -11.467, 4.683) ( 0.07, 0.11, 0.06) +185: bond ( -3.346, -9.614, -0.475) ( -3.344, -9.602, -0.475) ( 0.05, 0.13, 0.00) +185: angle ( 4.186, -1.551, 1.860) ( 4.189, -1.551, 1.862) ( 0.07, 0.02, 0.12) +185: torsion ( -0.343, 0.074, 0.922) ( -0.343, 0.074, 0.923) ( 0.00, 0.00, 0.05) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.371, -0.389, 2.373) ( 6.371, -0.389, 2.373) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 55 ( 3.014, 2.398, 11.667) ( 3.022, 2.404, 11.675) ( 0.24, 0.24, 0.06) +185: bond ( -6.207, 5.487, 6.557) ( -6.202, 5.491, 6.563) ( 0.08, 0.07, 0.08) +185: angle ( 0.093, -6.009, 5.115) ( 0.096, -6.008, 5.117) ( 0.02, 0.02, 0.03) +185: torsion ( -0.228, -0.987, 0.610) ( -0.228, -0.987, 0.610) ( 0.00, 0.05, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 9.356, 3.907, -0.615) ( 9.356, 3.907, -0.615) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 56 ( 10.342, -0.931, -8.154) ( 10.346, -0.927, -8.142) ( 0.04, 0.42, 0.15) +185: bond ( -0.146, 4.226, -9.796) ( -0.146, 4.229, -9.784) ( 0.00, 0.05, 0.12) +185: angle ( 3.610, -6.420, -2.828) ( 3.614, -6.418, -2.828) ( 0.10, 0.03, 0.01) +185: torsion ( 0.452, -2.813, -1.222) ( 0.452, -2.812, -1.222) ( 0.00, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.425, 4.075, 5.692) ( 6.425, 4.075, 5.692) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 57 ( -6.624, -14.288, -2.175) ( -6.621, -14.278, -2.169) ( 0.05, 0.07, 0.31) +185: bond ( 0.989, -14.292, -9.940) ( 0.989, -14.283, -9.936) ( 0.01, 0.07, 0.05) +185: angle ( 8.783, 7.248, -9.549) ( 8.785, 7.249, -9.547) ( 0.03, 0.01, 0.02) +185: torsion ( -9.476, -9.922, 13.320) ( -9.476, -9.922, 13.320) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.919, 2.677, 3.994) ( -6.919, 2.677, 3.994) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 58 ( 8.994, -1.935, -21.348) ( 9.005, -1.929, -21.345) ( 0.13, 0.30, 0.01) +185: bond ( 12.966, 7.217, -1.458) ( 12.977, 7.220, -1.458) ( 0.08, 0.05, 0.01) +185: angle ( 2.755, -7.423, -12.226) ( 2.756, -7.421, -12.223) ( 0.02, 0.03, 0.02) +185: torsion ( 2.153, -6.788, -14.449) ( 2.153, -6.787, -14.450) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.881, 5.059, 6.785) ( -8.881, 5.059, 6.785) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 59 ( -8.671, -11.979, -0.173) ( -8.660, -11.973, -0.169) ( 0.13, 0.05, 0.06) +185: bond (-16.832, -10.136, 1.712) (-16.822, -10.133, 1.713) ( 0.06, 0.04, 0.01) +185: angle ( 6.492, -9.808, 5.760) ( 6.493, -9.806, 5.763) ( 0.01, 0.02, 0.05) +185: torsion ( -0.020, -0.277, -1.833) ( -0.020, -0.276, -1.833) ( 0.00, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.689, 8.241, -5.813) ( 1.689, 8.241, -5.813) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 60 ( 0.581, -21.765, 10.171) ( 0.590, -21.757, 10.175) ( 0.53, 0.03, 0.04) +185: bond ( 15.609, -12.895, 6.060) ( 15.617, -12.890, 6.061) ( 0.05, 0.04, 0.02) +185: angle ( -5.964, -6.114, 2.360) ( -5.963, -6.113, 2.363) ( 0.02, 0.02, 0.12) +185: torsion ( -8.008, -7.854, 3.930) ( -8.008, -7.853, 3.930) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.057, 5.099, -2.180) ( -1.057, 5.099, -2.179) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 61 ( 2.912, 13.405, 16.850) ( 2.914, 13.409, 16.863) ( 0.09, 0.03, 0.08) +185: bond ( -1.242, -3.976, 13.089) ( -1.242, -3.975, 13.101) ( 0.01, 0.03, 0.10) +185: angle ( -1.996, 20.852, 6.138) ( -1.994, 20.855, 6.138) ( 0.09, 0.01, 0.00) +185: torsion ( 5.685, -0.198, 0.479) ( 5.686, -0.198, 0.479) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.465, -3.273, -2.855) ( 0.465, -3.273, -2.855) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 62 ( 0.638, 16.986, 4.348) ( 0.648, 16.991, 4.350) ( 0.67, 0.04, 0.06) +185: bond ( 10.808, 6.980, -0.988) ( 10.817, 6.984, -0.988) ( 0.09, 0.06, 0.01) +185: angle ( -6.882, 12.809, 15.223) ( -6.881, 12.811, 15.225) ( 0.01, 0.01, 0.01) +185: torsion ( -2.284, 2.981, -3.935) ( -2.284, 2.981, -3.935) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.004, -5.785, -5.952) ( -1.004, -5.784, -5.952) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 63 ( -5.490, 12.050, 9.477) ( -5.480, 12.057, 9.480) ( 0.17, 0.06, 0.04) +185: bond ( -8.767, 6.776, -2.293) ( -8.759, 6.781, -2.292) ( 0.10, 0.07, 0.03) +185: angle ( 5.404, 14.181, 21.304) ( 5.405, 14.183, 21.306) ( 0.02, 0.01, 0.01) +185: torsion ( -3.779, -3.434, 4.280) ( -3.778, -3.434, 4.281) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.652, -5.474, -13.815) ( 1.652, -5.474, -13.814) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 36 # gradients +185: 1..36 +180/229 Test #185: test_ffuff_1 ..................... Passed 16.17 sec +test 186 + Start 186: test_formalcharge_1 + +186: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formalcharge" "1" +186: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +186: Environment variables: +186: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +186: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +186: Test timeout computed to be: 1500 +186: # Testing molecular formal charges... +182: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) +182: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) +182: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) +182: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) +182: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) +182: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) +182: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) +182: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) +182: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) +182: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) +182: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) +182: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) +182: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) +182: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) +182: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) +182: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) +182: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) +182: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) +182: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) +182: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) +182: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) +182: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) +182: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) +182: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) +182: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) +182: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) +182: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) +182: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) +182: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) +182: ok 4 # gradients +182: ok 5 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : fiybiy.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +186: ok 1 +186: 1..1 +181/229 Test #186: test_formalcharge_1 .............. Passed 1.80 sec +test 187 + Start 187: test_format_1 + +187: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "format" "1" +187: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +187: Environment variables: +187: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +187: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +187: Test timeout computed to be: 1500 +183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) +183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) +183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) +183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) +183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) +183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) +183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) +183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) +183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) +183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) +183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) +183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) +183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) +183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) +183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) +183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) +183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) +183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) +183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) +183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) +183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) +183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) +183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) +183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) +183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) +183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) +183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) +183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) +183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) +183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) +183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) +183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) +183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) +183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) +183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) +183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) +183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) +183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) +183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) +183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) +183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) +183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) +187: # Unit tests for OBFormat +187: 1..4 +187: ok 1 +187: ok 2 +187: ok 3 +187: ok 4 +182/229 Test #187: test_format_1 .................... Passed 1.26 sec +test 188 + Start 188: test_formula_1 + +188: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formula" "1" +188: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +188: Environment variables: +188: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +188: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +188: Test timeout computed to be: 1500 +188: # Testing molecular formulas... +188: ok 1 # molecular formula +188: ok 2 # molecular weight +188: ok 3 # molecular exact mass +188: ok 4 # molecular hydrogen-added formula +188: ok 5 # molecule + hydrogens weight +188: ok 6 # molecular exact mass after hydrogen addition +188: ok 7 # molecular formula +188: ok 8 # molecular weight +188: ok 9 # molecular exact mass +188: ok 10 # molecular hydrogen-added formula +188: ok 11 # molecule + hydrogens weight +188: ok 12 # molecular exact mass after hydrogen addition +188: ok 13 # molecular formula +188: ok 14 # molecular weight +188: ok 15 # molecular exact mass +188: ok 16 # molecular hydrogen-added formula +188: ok 17 # molecule + hydrogens weight +188: ok 18 # molecular exact mass after hydrogen addition +188: ok 19 # molecular formula +188: ok 20 # molecular weight +188: ok 21 # molecular exact mass +188: ok 22 # molecular hydrogen-added formula +188: ok 23 # molecule + hydrogens weight +188: ok 24 # molecular exact mass after hydrogen addition +188: ok 25 # molecular formula +188: ok 26 # molecular weight +188: ok 27 # molecular exact mass +188: ok 28 # molecular hydrogen-added formula +188: ok 29 # molecule + hydrogens weight +188: ok 30 # molecular exact mass after hydrogen addition +188: ok 31 # molecular formula +188: ok 32 # molecular weight +188: ok 33 # molecular exact mass +188: ok 34 # molecular hydrogen-added formula +188: ok 35 # molecule + hydrogens weight +188: ok 36 # molecular exact mass after hydrogen addition +188: ok 37 # molecular formula +188: ok 38 # molecular weight +188: ok 39 # molecular exact mass +188: ok 40 # molecular hydrogen-added formula +188: ok 41 # molecule + hydrogens weight +188: ok 42 # molecular exact mass after hydrogen addition +188: ok 43 # molecular formula +188: ok 44 # molecular weight +188: ok 45 # molecular exact mass +188: ok 46 # molecular hydrogen-added formula +188: ok 47 # molecule + hydrogens weight +188: ok 48 # molecular exact mass after hydrogen addition +188: ok 49 # molecular formula +188: ok 50 # molecular weight +188: ok 51 # molecular exact mass +188: ok 52 # molecular hydrogen-added formula +188: ok 53 # molecule + hydrogens weight +188: ok 54 # molecular exact mass after hydrogen addition +188: ok 55 # molecular formula +188: ok 56 # molecular weight +188: ok 57 # molecular exact mass +188: ok 58 # molecular hydrogen-added formula +188: ok 59 # molecule + hydrogens weight +188: ok 60 # molecular exact mass after hydrogen addition +188: ok 61 # molecular formula +188: ok 62 # molecular weight +188: ok 63 # molecular exact mass +188: ok 64 # molecular hydrogen-added formula +188: ok 65 # molecule + hydrogens weight +188: ok 66 # molecular exact mass after hydrogen addition +188: ok 67 # molecular formula +188: ok 68 # molecular weight +188: ok 69 # molecular exact mass +188: ok 70 # molecular hydrogen-added formula +188: ok 71 # molecule + hydrogens weight +188: ok 72 # molecular exact mass after hydrogen addition +188: ok 73 # molecular formula +188: ok 74 # molecular weight +188: ok 75 # molecular exact mass +188: ok 76 # molecular hydrogen-added formula +188: ok 77 # molecule + hydrogens weight +188: ok 78 # molecular exact mass after hydrogen addition +188: ok 79 # molecular formula +188: ok 80 # molecular weight +188: ok 81 # molecular exact mass +188: ok 82 # molecular hydrogen-added formula +188: ok 83 # molecule + hydrogens weight +188: ok 84 # molecular exact mass after hydrogen addition +188: ok 85 # molecular formula +188: ok 86 # molecular weight +188: ok 87 # molecular exact mass +188: ok 88 # molecular hydrogen-added formula +188: ok 89 # molecule + hydrogens weight +188: ok 90 # molecular exact mass after hydrogen addition +188: ok 91 # molecular formula +188: ok 92 # molecular weight +188: ok 93 # molecular exact mass +188: ok 94 # molecular hydrogen-added formula +188: ok 95 # molecule + hydrogens weight +188: ok 96 # molecular exact mass after hydrogen addition +188: ok 97 # molecular formula +188: ok 98 # molecular weight +188: ok 99 # molecular exact mass +188: ok 100 # molecular hydrogen-added formula +188: ok 101 # molecule + hydrogens weight +188: ok 102 # molecular exact mass after hydrogen addition +188: ok 103 # molecular formula +188: ok 104 # molecular weight +188: ok 105 # molecular exact mass +188: ok 106 # molecular hydrogen-added formula +188: ok 107 # molecule + hydrogens weight +188: ok 108 # molecular exact mass after hydrogen addition +188: ok 109 # molecular formula +188: ok 110 # molecular weight +188: ok 111 # molecular exact mass +188: ok 112 # molecular hydrogen-added formula +188: ok 113 # molecule + hydrogens weight +188: ok 114 # molecular exact mass after hydrogen addition +188: ok 115 # molecular formula +188: ok 116 # molecular weight +188: ok 117 # molecular exact mass +188: ok 118 # molecular hydrogen-added formula +188: ok 119 # molecule + hydrogens weight +188: ok 120 # molecular exact mass after hydrogen addition +188: ok 121 # molecular formula +188: ok 122 # molecular weight +188: ok 123 # molecular exact mass +188: ok 124 # molecular hydrogen-added formula +188: ok 125 # molecule + hydrogens weight +188: ok 126 # molecular exact mass after hydrogen addition +188: ok 127 # molecular formula +188: ok 128 # molecular weight +188: ok 129 # molecular exact mass +188: ok 130 # molecular hydrogen-added formula +188: ok 131 # molecule + hydrogens weight +188: ok 132 # molecular exact mass after hydrogen addition +188: ok 133 # molecular formula +188: ok 134 # molecular weight +188: ok 135 # molecular exact mass +188: ok 136 # molecular hydrogen-added formula +188: ok 137 # molecule + hydrogens weight +188: ok 138 # molecular exact mass after hydrogen addition +188: ok 139 # molecular formula +188: ok 140 # molecular weight +188: ok 141 # molecular exact mass +188: ok 142 # molecular hydrogen-added formula +188: ok 143 # molecule + hydrogens weight +188: ok 144 # molecular exact mass after hydrogen addition +188: ok 145 # molecular formula +188: ok 146 # molecular weight +188: ok 147 # molecular exact mass +188: ok 148 # molecular hydrogen-added formula +188: ok 149 # molecule + hydrogens weight +188: ok 150 # molecular exact mass after hydrogen addition +188: ok 151 # molecular formula +188: ok 152 # molecular weight +188: ok 153 # molecular exact mass +188: ok 154 # molecular hydrogen-added formula +188: ok 155 # molecule + hydrogens weight +188: ok 156 # molecular exact mass after hydrogen addition +188: ok 157 # molecular formula +188: ok 158 # molecular weight +188: ok 159 # molecular exact mass +188: ok 160 # molecular hydrogen-added formula +188: ok 161 # molecule + hydrogens weight +188: ok 162 # molecular exact mass after hydrogen addition +188: ok 163 # molecular formula +188: ok 164 # molecular weight +188: ok 165 # molecular exact mass +188: ok 166 # molecular hydrogen-added formula +188: ok 167 # molecule + hydrogens weight +188: ok 168 # molecular exact mass after hydrogen addition +188: ok 169 # molecular formula +188: ok 170 # molecular weight +188: ok 171 # molecular exact mass +188: ok 172 # molecular hydrogen-added formula +188: ok 173 # molecule + hydrogens weight +188: ok 174 # molecular exact mass after hydrogen addition +188: ok 175 # molecular formula +188: ok 176 # molecular weight +188: ok 177 # molecular exact mass +188: ok 178 # molecular hydrogen-added formula +188: ok 179 # molecule + hydrogens weight +188: ok 180 # molecular exact mass after hydrogen addition +188: ok 181 # molecular formula +188: ok 182 # molecular weight +188: ok 183 # molecular exact mass +188: ok 184 # molecular hydrogen-added formula +188: ok 185 # molecule + hydrogens weight +188: ok 186 # molecular exact mass after hydrogen addition +188: ok 187 # molecular formula +188: ok 188 # molecular weight +188: ok 189 # molecular exact mass +188: ok 190 # molecular hydrogen-added formula +188: ok 191 # molecule + hydrogens weight +188: ok 192 # molecular exact mass after hydrogen addition +188: ok 193 # molecular formula +188: ok 194 # molecular weight +188: ok 195 # molecular exact mass +188: ok 196 # molecular hydrogen-added formula +188: ok 197 # molecule + hydrogens weight +188: ok 198 # molecular exact mass after hydrogen addition +188: ok 199 # molecular formula +188: ok 200 # molecular weight +188: ok 201 # molecular exact mass +188: ok 202 # molecular hydrogen-added formula +188: ok 203 # molecule + hydrogens weight +188: ok 204 # molecular exact mass after hydrogen addition +188: ok 205 # molecular formula +188: ok 206 # molecular weight +188: ok 207 # molecular exact mass +188: ok 208 # molecular hydrogen-added formula +188: ok 209 # molecule + hydrogens weight +188: ok 210 # molecular exact mass after hydrogen addition +188: ok 211 # molecular formula +188: ok 212 # molecular weight +188: ok 213 # molecular exact mass +188: ok 214 # molecular hydrogen-added formula +188: ok 215 # molecule + hydrogens weight +188: ok 216 # molecular exact mass after hydrogen addition +188: ok 217 # molecular formula +188: ok 218 # molecular weight +188: ok 219 # molecular exact mass +188: ok 220 # molecular hydrogen-added formula +188: ok 221 # molecule + hydrogens weight +188: ok 222 # molecular exact mass after hydrogen addition +188: ok 223 # molecular formula +188: ok 224 # molecular weight +188: ok 225 # molecular exact mass +188: ok 226 # molecular hydrogen-added formula +188: ok 227 # molecule + hydrogens weight +188: ok 228 # molecular exact mass after hydrogen addition +188: ok 229 # molecular formula +188: ok 230 # molecular weight +188: ok 231 # molecular exact mass +188: ok 232 # molecular hydrogen-added formula +188: ok 233 # molecule + hydrogens weight +188: ok 234 # molecular exact mass after hydrogen addition +188: ok 235 # molecular formula +188: ok 236 # molecular weight +188: ok 237 # molecular exact mass +188: ok 238 # molecular hydrogen-added formula +188: ok 239 # molecule + hydrogens weight +188: ok 240 # molecular exact mass after hydrogen addition +188: ok 241 # molecular formula +188: ok 242 # molecular weight +188: ok 243 # molecular exact mass +188: ok 244 # molecular hydrogen-added formula +188: ok 245 # molecule + hydrogens weight +188: ok 246 # molecular exact mass after hydrogen addition +188: ok 247 # molecular formula +188: ok 248 # molecular weight +188: ok 249 # molecular exact mass +188: ok 250 # molecular hydrogen-added formula +188: ok 251 # molecule + hydrogens weight +188: ok 252 # molecular exact mass after hydrogen addition +188: ok 253 # molecular formula +188: ok 254 # molecular weight +188: ok 255 # molecular exact mass +188: ok 256 # molecular hydrogen-added formula +188: ok 257 # molecule + hydrogens weight +188: ok 258 # molecular exact mass after hydrogen addition +188: ok 259 # molecular formula +188: ok 260 # molecular weight +188: ok 261 # molecular exact mass +188: ok 262 # molecular hydrogen-added formula +188: ok 263 # molecule + hydrogens weight +188: ok 264 # molecular exact mass after hydrogen addition +188: ok 265 # molecular formula +188: ok 266 # molecular weight +188: ok 267 # molecular exact mass +188: ok 268 # molecular hydrogen-added formula +188: ok 269 # molecule + hydrogens weight +188: ok 270 # molecular exact mass after hydrogen addition +188: ok 271 # molecular formula +188: ok 272 # molecular weight +188: ok 273 # molecular exact mass +188: ok 274 # molecular hydrogen-added formula +188: ok 275 # molecule + hydrogens weight +188: ok 276 # molecular exact mass after hydrogen addition +188: ok 277 # molecular formula +188: ok 278 # molecular weight +188: ok 279 # molecular exact mass +188: ok 280 # molecular hydrogen-added formula +188: ok 281 # molecule + hydrogens weight +188: ok 282 # molecular exact mass after hydrogen addition +188: ok 283 # molecular formula +188: ok 284 # molecular weight +188: ok 285 # molecular exact mass +188: ok 286 # molecular hydrogen-added formula +188: ok 287 # molecule + hydrogens weight +188: ok 288 # molecular exact mass after hydrogen addition +188: ok 289 # molecular formula +188: ok 290 # molecular weight +188: ok 291 # molecular exact mass +188: ok 292 # molecular hydrogen-added formula +188: ok 293 # molecule + hydrogens weight +188: ok 294 # molecular exact mass after hydrogen addition +188: ok 295 # molecular formula +188: ok 296 # molecular weight +188: ok 297 # molecular exact mass +188: ok 298 # molecular hydrogen-added formula +188: ok 299 # molecule + hydrogens weight +188: ok 300 # molecular exact mass after hydrogen addition +188: ok 301 # molecular formula +188: ok 302 # molecular weight +188: ok 303 # molecular exact mass +188: ok 304 # molecular hydrogen-added formula +188: ok 305 # molecule + hydrogens weight +188: ok 306 # molecular exact mass after hydrogen addition +188: ok 307 # molecular formula +188: ok 308 # molecular weight +188: ok 309 # molecular exact mass +188: ok 310 # molecular hydrogen-added formula +188: ok 311 # molecule + hydrogens weight +188: ok 312 # molecular exact mass after hydrogen addition +188: ok 313 # molecular formula +188: ok 314 # molecular weight +188: ok 315 # molecular exact mass +188: ok 316 # molecular hydrogen-added formula +188: ok 317 # molecule + hydrogens weight +188: ok 318 # molecular exact mass after hydrogen addition +188: ok 319 # molecular formula +188: ok 320 # molecular weight +188: ok 321 # molecular exact mass +188: ok 322 # molecular hydrogen-added formula +188: ok 323 # molecule + hydrogens weight +188: ok 324 # molecular exact mass after hydrogen addition +188: ok 325 # molecular formula +188: ok 326 # molecular weight +188: ok 327 # molecular exact mass +188: ok 328 # molecular hydrogen-added formula +188: ok 329 # molecule + hydrogens weight +188: ok 330 # molecular exact mass after hydrogen addition +188: ok 331 # molecular formula +188: ok 332 # molecular weight +188: ok 333 # molecular exact mass +188: ok 334 # molecular hydrogen-added formula +188: ok 335 # molecule + hydrogens weight +188: ok 336 # molecular exact mass after hydrogen addition +188: ok 337 # molecular formula +188: ok 338 # molecular weight +188: ok 339 # molecular exact mass +188: ok 340 # molecular hydrogen-added formula +188: ok 341 # molecule + hydrogens weight +188: ok 342 # molecular exact mass after hydrogen addition +188: ok 343 # molecular formula +188: ok 344 # molecular weight +188: ok 345 # molecular exact mass +188: ok 346 # molecular hydrogen-added formula +188: ok 347 # molecule + hydrogens weight +188: ok 348 # molecular exact mass after hydrogen addition +188: ok 349 # molecular formula +188: ok 350 # molecular weight +188: ok 351 # molecular exact mass +188: ok 352 # molecular hydrogen-added formula +188: ok 353 # molecule + hydrogens weight +188: ok 354 # molecular exact mass after hydrogen addition +188: ok 355 # molecular formula +188: ok 356 # molecular weight +188: ok 357 # molecular exact mass +188: ok 358 # molecular hydrogen-added formula +188: ok 359 # molecule + hydrogens weight +188: ok 360 # molecular exact mass after hydrogen addition +188: ok 361 # molecular formula +188: ok 362 # molecular weight +188: ok 363 # molecular exact mass +188: ok 364 # molecular hydrogen-added formula +188: ok 365 # molecule + hydrogens weight +188: ok 366 # molecular exact mass after hydrogen addition +188: ok 367 # molecular formula +188: ok 368 # molecular weight +188: ok 369 # molecular exact mass +188: ok 370 # molecular hydrogen-added formula +188: ok 371 # molecule + hydrogens weight +188: ok 372 # molecular exact mass after hydrogen addition +188: ok 373 # molecular formula +188: ok 374 # molecular weight +188: ok 375 # molecular exact mass +188: ok 376 # molecular hydrogen-added formula +188: ok 377 # molecule + hydrogens weight +188: ok 378 # molecular exact mass after hydrogen addition +188: ok 379 # molecular formula +188: ok 380 # molecular weight +188: ok 381 # molecular exact mass +188: ok 382 # molecular hydrogen-added formula +188: ok 383 # molecule + hydrogens weight +188: ok 384 # molecular exact mass after hydrogen addition +188: ok 385 # molecular formula +188: ok 386 # molecular weight +188: ok 387 # molecular exact mass +188: ok 388 # molecular hydrogen-added formula +188: ok 389 # molecule + hydrogens weight +188: ok 390 # molecular exact mass after hydrogen addition +188: ok 391 # molecular formula +188: ok 392 # molecular weight +188: ok 393 # molecular exact mass +188: ok 394 # molecular hydrogen-added formula +188: ok 395 # molecule + hydrogens weight +188: ok 396 # molecular exact mass after hydrogen addition +188: ok 397 # molecular formula +188: ok 398 # molecular weight +188: ok 399 # molecular exact mass +188: ok 400 # molecular hydrogen-added formula +188: ok 401 # molecule + hydrogens weight +188: ok 402 # molecular exact mass after hydrogen addition +188: ok 403 # molecular formula +188: ok 404 # molecular weight +188: ok 405 # molecular exact mass +188: ok 406 # molecular hydrogen-added formula +188: ok 407 # molecule + hydrogens weight +188: ok 408 # molecular exact mass after hydrogen addition +188: ok 409 # molecular formula +188: ok 410 # molecular weight +188: ok 411 # molecular exact mass +188: ok 412 # molecular hydrogen-added formula +188: ok 413 # molecule + hydrogens weight +188: ok 414 # molecular exact mass after hydrogen addition +188: ok 415 # molecular formula +188: ok 416 # molecular weight +188: ok 417 # molecular exact mass +188: ok 418 # molecular hydrogen-added formula +188: ok 419 # molecule + hydrogens weight +188: ok 420 # molecular exact mass after hydrogen addition +188: ok 421 # molecular formula +188: ok 422 # molecular weight +188: ok 423 # molecular exact mass +188: ok 424 # molecular hydrogen-added formula +188: ok 425 # molecule + hydrogens weight +188: ok 426 # molecular exact mass after hydrogen addition +188: ok 427 # molecular formula +188: ok 428 # molecular weight +188: ok 429 # molecular exact mass +188: ok 430 # molecular hydrogen-added formula +188: ok 431 # molecule + hydrogens weight +188: ok 432 # molecular exact mass after hydrogen addition +188: ok 433 # molecular formula +188: ok 434 # molecular weight +188: ok 435 # molecular exact mass +188: ok 436 # molecular hydrogen-added formula +188: ok 437 # molecule + hydrogens weight +188: ok 438 # molecular exact mass after hydrogen addition +188: ok 439 # molecular formula +188: ok 440 # molecular weight +188: ok 441 # molecular exact mass +188: ok 442 # molecular hydrogen-added formula +188: ok 443 # molecule + hydrogens weight +188: ok 444 # molecular exact mass after hydrogen addition +188: ok 445 # molecular formula +188: ok 446 # molecular weight +188: ok 447 # molecular exact mass +188: ok 448 # molecular hydrogen-added formula +188: ok 449 # molecule + hydrogens weight +188: ok 450 # molecular exact mass after hydrogen addition +188: ok 451 # molecular formula +188: ok 452 # molecular weight +188: ok 453 # molecular exact mass +188: ok 454 # molecular hydrogen-added formula +188: ok 455 # molecule + hydrogens weight +188: ok 456 # molecular exact mass after hydrogen addition +188: ok 457 # molecular formula +188: ok 458 # molecular weight +188: ok 459 # molecular exact mass +188: ok 460 # molecular hydrogen-added formula +188: ok 461 # molecule + hydrogens weight +188: ok 462 # molecular exact mass after hydrogen addition +188: ok 463 # molecular formula +188: ok 464 # molecular weight +188: ok 465 # molecular exact mass +188: ok 466 # molecular hydrogen-added formula +188: ok 467 # molecule + hydrogens weight +188: ok 468 # molecular exact mass after hydrogen addition +188: ok 469 # molecular formula +188: ok 470 # molecular weight +188: ok 471 # molecular exact mass +188: ok 472 # molecular hydrogen-added formula +188: ok 473 # molecule + hydrogens weight +188: ok 474 # molecular exact mass after hydrogen addition +188: ok 475 # molecular formula +188: ok 476 # molecular weight +188: ok 477 # molecular exact mass +188: ok 478 # molecular hydrogen-added formula +188: ok 479 # molecule + hydrogens weight +188: ok 480 # molecular exact mass after hydrogen addition +188: ok 481 # molecular formula +188: ok 482 # molecular weight +188: ok 483 # molecular exact mass +188: ok 484 # molecular hydrogen-added formula +188: ok 485 # molecule + hydrogens weight +188: ok 486 # molecular exact mass after hydrogen addition +188: ok 487 # molecular formula +188: ok 488 # molecular weight +188: ok 489 # molecular exact mass +188: ok 490 # molecular hydrogen-added formula +188: ok 491 # molecule + hydrogens weight +188: ok 492 # molecular exact mass after hydrogen addition +188: ok 493 # molecular formula +188: ok 494 # molecular weight +188: ok 495 # molecular exact mass +188: ok 496 # molecular hydrogen-added formula +188: ok 497 # molecule + hydrogens weight +188: ok 498 # molecular exact mass after hydrogen addition +188: ok 499 # molecular formula +188: ok 500 # molecular weight +188: ok 501 # molecular exact mass +188: ok 502 # molecular hydrogen-added formula +188: ok 503 # molecule + hydrogens weight +188: ok 504 # molecular exact mass after hydrogen addition +188: ok 505 # molecular formula +188: ok 506 # molecular weight +188: ok 507 # molecular exact mass +188: ok 508 # molecular hydrogen-added formula +188: ok 509 # molecule + hydrogens weight +188: ok 510 # molecular exact mass after hydrogen addition +188: ok 511 # molecular formula +188: ok 512 # molecular weight +188: ok 513 # molecular exact mass +188: ok 514 # molecular hydrogen-added formula +188: ok 515 # molecule + hydrogens weight +188: ok 516 # molecular exact mass after hydrogen addition +188: ok 517 # molecular formula +188: ok 518 # molecular weight +188: ok 519 # molecular exact mass +188: ok 520 # molecular hydrogen-added formula +188: ok 521 # molecule + hydrogens weight +188: ok 522 # molecular exact mass after hydrogen addition +188: ok 523 # molecular formula +188: ok 524 # molecular weight +188: ok 525 # molecular exact mass +188: ok 526 # molecular hydrogen-added formula +188: ok 527 # molecule + hydrogens weight +188: ok 528 # molecular exact mass after hydrogen addition +188: ok 529 # molecular formula +188: ok 530 # molecular weight +188: ok 531 # molecular exact mass +188: ok 532 # molecular hydrogen-added formula +188: ok 533 # molecule + hydrogens weight +188: ok 534 # molecular exact mass after hydrogen addition +188: ok 535 # molecular formula +188: ok 536 # molecular weight +188: ok 537 # molecular exact mass +188: ok 538 # molecular hydrogen-added formula +188: ok 539 # molecule + hydrogens weight +188: ok 540 # molecular exact mass after hydrogen addition +188: ok 541 # molecular formula +188: ok 542 # molecular weight +188: ok 543 # molecular exact mass +188: ok 544 # molecular hydrogen-added formula +188: ok 545 # molecule + hydrogens weight +188: ok 546 # molecular exact mass after hydrogen addition +188: ok 547 # molecular formula +188: ok 548 # molecular weight +188: ok 549 # molecular exact mass +188: ok 550 # molecular hydrogen-added formula +188: ok 551 # molecule + hydrogens weight +188: ok 552 # molecular exact mass after hydrogen addition +188: ok 553 # molecular formula +188: ok 554 # molecular weight +188: ok 555 # molecular exact mass +188: ok 556 # molecular hydrogen-added formula +188: ok 557 # molecule + hydrogens weight +188: ok 558 # molecular exact mass after hydrogen addition +188: ok 559 # molecular formula +188: ok 560 # molecular weight +188: ok 561 # molecular exact mass +188: ok 562 # molecular hydrogen-added formula +188: ok 563 # molecule + hydrogens weight +188: ok 564 # molecular exact mass after hydrogen addition +188: ok 565 # molecular formula +188: ok 566 # molecular weight +188: ok 567 # molecular exact mass +188: ok 568 # molecular hydrogen-added formula +188: ok 569 # molecule + hydrogens weight +188: ok 570 # molecular exact mass after hydrogen addition +188: ok 571 # molecular formula +188: ok 572 # molecular weight +188: ok 573 # molecular exact mass +188: ok 574 # molecular hydrogen-added formula +188: ok 575 # molecule + hydrogens weight +188: ok 576 # molecular exact mass after hydrogen addition +188: ok 577 # molecular formula +188: ok 578 # molecular weight +188: ok 579 # molecular exact mass +188: ok 580 # molecular hydrogen-added formula +188: ok 581 # molecule + hydrogens weight +188: ok 582 # molecular exact mass after hydrogen addition +188: ok 583 # molecular formula +188: ok 584 # molecular weight +188: ok 585 # molecular exact mass +188: ok 586 # molecular hydrogen-added formula +188: ok 587 # molecule + hydrogens weight +188: ok 588 # molecular exact mass after hydrogen addition +188: ok 589 # molecular formula +188: ok 590 # molecular weight +188: ok 591 # molecular exact mass +188: ok 592 # molecular hydrogen-added formula +188: ok 593 # molecule + hydrogens weight +188: ok 594 # molecular exact mass after hydrogen addition +188: ok 595 # molecular formula +188: ok 596 # molecular weight +188: ok 597 # molecular exact mass +188: ok 598 # molecular hydrogen-added formula +188: ok 599 # molecule + hydrogens weight +188: ok 600 # molecular exact mass after hydrogen addition +188: ok 601 # molecular formula +188: ok 602 # molecular weight +188: ok 603 # molecular exact mass +188: ok 604 # molecular hydrogen-added formula +188: ok 605 # molecule + hydrogens weight +188: ok 606 # molecular exact mass after hydrogen addition +188: ok 607 # molecular formula +188: ok 608 # molecular weight +188: ok 609 # molecular exact mass +188: ok 610 # molecular hydrogen-added formula +188: ok 611 # molecule + hydrogens weight +188: ok 612 # molecular exact mass after hydrogen addition +188: ok 613 # molecular formula +188: ok 614 # molecular weight +188: ok 615 # molecular exact mass +188: ok 616 # molecular hydrogen-added formula +188: ok 617 # molecule + hydrogens weight +188: ok 618 # molecular exact mass after hydrogen addition +188: ok 619 # molecular formula +188: ok 620 # molecular weight +188: ok 621 # molecular exact mass +188: ok 622 # molecular hydrogen-added formula +188: ok 623 # molecule + hydrogens weight +188: ok 624 # molecular exact mass after hydrogen addition +188: ok 625 # molecular formula +188: ok 626 # molecular weight +188: ok 627 # molecular exact mass +188: ok 628 # molecular hydrogen-added formula +188: ok 629 # molecule + hydrogens weight +188: ok 630 # molecular exact mass after hydrogen addition +188: ok 631 # molecular formula +188: ok 632 # molecular weight +188: ok 633 # molecular exact mass +188: ok 634 # molecular hydrogen-added formula +188: ok 635 # molecule + hydrogens weight +188: ok 636 # molecular exact mass after hydrogen addition +188: ok 637 # molecular formula +188: ok 638 # molecular weight +188: ok 639 # molecular exact mass 188: ok 640 # molecular hydrogen-added formula 188: ok 641 # molecule + hydrogens weight 188: ok 642 # molecular exact mass after hydrogen addition @@ -63038,50 +58023,6 @@ 188: ok 1135 # molecular formula 188: ok 1136 # molecular weight 188: ok 1137 # molecular exact mass -185: bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02) -185: angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01) -185: torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-32.424, -9.969, 27.160) (-32.423, -9.968, 27.160) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 67 ( 4.802, 42.782, -15.312) ( 4.806, 42.796, -15.309) ( 0.08, 0.03, 0.02) -185: bond ( -3.755, 36.643, -1.571) ( -3.755, 36.657, -1.571) ( 0.00, 0.04, 0.01) -185: angle ( 5.815, 1.377, 18.212) ( 5.818, 1.377, 18.214) ( 0.05, 0.00, 0.01) -185: torsion ( 4.474, -0.552, -23.574) ( 4.474, -0.552, -23.573) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.731, 5.314, -8.379) ( -1.731, 5.314, -8.379) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 68 ( 18.600, -41.214, -25.758) ( 18.605, -41.210, -25.746) ( 0.03, 0.01, 0.05) -185: bond ( 9.516, -9.512, -29.381) ( 9.517, -9.511, -29.370) ( 0.01, 0.01, 0.04) -185: angle ( 10.913, -9.288, 6.544) ( 10.916, -9.286, 6.544) ( 0.03, 0.02, 0.01) -185: torsion ( 3.658, -33.517, 12.039) ( 3.658, -33.516, 12.039) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.487, 11.103, -14.960) ( -5.487, 11.103, -14.960) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 69 ( 24.242, 10.836, 42.437) ( 24.248, 10.842, 42.448) ( 0.02, 0.06, 0.02) -185: bond (-19.615, 22.847, 35.171) (-19.613, 22.851, 35.179) ( 0.01, 0.01, 0.02) -185: angle ( 7.226, -17.693, 15.520) ( 7.229, -17.691, 15.521) ( 0.03, 0.01, 0.01) -185: torsion ( 38.219, -14.554, 30.761) ( 38.219, -14.554, 30.762) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.588, 20.236, -39.015) ( -1.586, 20.237, -39.014) ( 0.07, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 70 (-41.118, 22.843, -11.862) (-41.111, 22.847, -11.852) ( 0.02, 0.02, 0.08) -185: bond (-18.980, 5.841, -25.923) (-18.975, 5.841, -25.914) ( 0.02, 0.01, 0.03) -185: angle ( 2.186, -11.955, -4.297) ( 2.188, -11.952, -4.296) ( 0.08, 0.02, 0.02) -185: torsion (-23.335, 16.633, 20.836) (-23.334, 16.633, 20.836) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.990, 12.324, -2.478) ( -0.989, 12.325, -2.478) ( 0.05, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 71 (-22.526, -19.580, 14.759) (-22.514, -19.576, 14.763) ( 0.05, 0.02, 0.03) -185: bond (-32.343, -13.094, 11.917) (-32.332, -13.092, 11.919) ( 0.03, 0.01, 0.01) -185: angle ( -3.695, -21.026, -33.117) ( -3.694, -21.024, -33.115) ( 0.01, 0.01, 0.01) -185: torsion ( 2.069, -3.141, 2.162) ( 2.069, -3.141, 2.162) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.442, 17.681, 33.797) ( 11.443, 17.681, 33.797) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04) -185: bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02) -185: angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00) 188: ok 1138 # molecular hydrogen-added formula 188: ok 1139 # molecule + hydrogens weight 188: ok 1140 # molecular exact mass after hydrogen addition @@ -63525,55 +58466,6 @@ 188: ok 1578 # molecular exact mass after hydrogen addition 188: ok 1579 # molecular formula 188: ok 1580 # molecular weight -185: torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 73 (-17.606, 34.717, -4.281) (-17.603, 34.731, -4.278) ( 0.02, 0.04, 0.08) -185: bond ( -4.935, 45.959, -3.462) ( -4.935, 45.973, -3.463) ( 0.00, 0.03, 0.00) -185: angle ( 15.380, -0.530, -28.957) ( 15.382, -0.530, -28.955) ( 0.01, 0.00, 0.01) -185: torsion ( -3.445, -0.437, -0.896) ( -3.445, -0.437, -0.896) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-24.606, -10.275, 29.035) (-24.605, -10.275, 29.036) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 74 (-49.166, -29.527, -81.473) (-49.157, -29.524, -81.458) ( 0.02, 0.01, 0.02) -185: bond (-44.679, -30.815, -66.485) (-44.673, -30.812, -66.471) ( 0.01, 0.01, 0.02) -185: angle ( 32.405, 13.263, -27.929) ( 32.406, 13.263, -27.927) ( 0.01, 0.00, 0.01) -185: torsion ( 0.186, -0.363, 0.043) ( 0.186, -0.363, 0.043) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-37.078, -11.611, 12.897) (-37.076, -11.611, 12.897) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 22 # gradients -185: ok 23 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (471.070, -527.809, 235.674) (471.068, -527.650, 235.807) ( 0.00, 0.03, 0.06) -185: bond (282.282, -338.460, 183.324) (282.308, -338.434, 183.329) ( 0.01, 0.01, 0.00) -185: angle (223.482, -162.837, 60.542) (223.499, -162.822, 60.544) ( 0.01, 0.01, 0.00) -185: torsion ( 6.514, -3.017, -7.176) ( 6.516, -3.014, -7.160) ( 0.02, 0.07, 0.23) -185: oop ( 0.299, -0.686, -0.777) ( 0.251, -0.571, -0.667) ( 1.43, 7.90, 8.55) -185: vdw (-41.507, -22.810, -0.239) (-41.506, -22.810, -0.239) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-37.678, 495.727, -93.390) (-37.527, 495.643, -93.793) ( 0.40, 0.02, 0.43) -185: bond (181.430, 258.233, -39.725) (181.458, 258.263, -39.721) ( 0.02, 0.01, 0.01) -185: angle (-176.405, 185.504, -106.176) (-176.388, 185.515, -106.173) ( 0.01, 0.01, 0.00) -185: torsion (-15.467, 17.518, 74.486) (-15.466, 17.520, 74.506) ( 0.01, 0.01, 0.03) -185: oop ( -0.647, 0.819, 2.707) ( -0.545, 0.691, 2.277) ( 6.61, 10.54, 15.86) -185: vdw (-26.588, 33.653, -24.682) (-26.586, 33.653, -24.682) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-70.571, 413.449, -6.654) (-70.580, 413.518, -6.036) ( 0.01, 0.02, 9.28) -185: bond ( 24.585, 49.198, 0.771) ( 24.613, 49.244, 0.772) ( 0.12, 0.09, 0.05) -185: angle (-71.834, 356.155, -23.113) (-71.810, 356.171, -23.113) ( 0.03, 0.00, 0.00) -185: torsion ( -9.725, 14.444, 21.224) ( -9.725, 14.444, 21.230) ( 0.00, 0.00, 0.03) -185: oop ( 0.353, -0.045, -3.367) ( 0.290, -0.039, -2.757) ( 2.19, 0.03, 18.12) -185: vdw (-13.950, -6.302, -2.168) (-13.949, -6.301, -2.168) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49) -185: bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01) -185: angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04) 188: ok 1581 # molecular exact mass 188: ok 1582 # molecular hydrogen-added formula 188: ok 1583 # molecule + hydrogens weight @@ -63627,7 +58519,7 @@ 188: ok 1631 # molecule + hydrogens weight 188: ok 1632 # molecular exact mass after hydrogen addition 188: 1..1632 -186/229 Test #188: test_formula_1 ................... Passed 0.64 sec +183/229 Test #188: test_formula_1 ................... Passed 1.42 sec test 189 Start 189: test_internalcoord_1 @@ -63637,100 +58529,11 @@ 189: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 189: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 189: Test timeout computed to be: 1500 -185: torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09) -185: oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72) -185: vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-63.482, -7.984, -114.601) (-63.515, -7.856, -114.371) ( 0.05, 1.60, 0.20) -185: bond ( 1.526, 54.724, -23.955) ( 1.527, 54.752, -23.950) ( 0.02, 0.05, 0.02) -185: angle (-57.069, -2.678, -9.760) (-57.061, -2.678, -9.760) ( 0.02, 0.00, 0.00) -185: torsion ( 17.384, -39.452, -89.086) ( 17.384, -39.451, -89.083) ( 0.00, 0.00, 0.00) -185: oop ( 0.236, -0.536, -1.211) ( 0.194, -0.438, -0.990) ( 1.02, 5.24, 18.26) -185: vdw (-25.559, -20.041, 9.411) (-25.558, -20.041, 9.411) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-324.748, -239.216, 64.079) (-324.734, -239.089, 64.310) ( 0.00, 0.05, 0.36) -185: bond (-298.909, -143.325, 5.907) (-298.880, -143.297, 5.912) ( 0.01, 0.02, 0.09) -185: angle (-31.422, -42.662, 11.915) (-31.404, -42.647, 11.917) ( 0.06, 0.03, 0.02) -185: torsion ( -4.860, 10.627, 20.995) ( -4.860, 10.630, 21.019) ( 0.01, 0.02, 0.12) -185: oop ( 0.233, -0.526, -1.282) ( 0.197, -0.445, -1.083) ( 0.83, 4.26, 15.52) -185: vdw ( 10.211, -63.330, 26.545) ( 10.214, -63.330, 26.545) ( 0.03, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-237.204, 105.160, -7.206) (-237.068, 105.024, -7.751) ( 0.06, 0.13, 7.56) -185: bond (-276.789, 151.802, -85.378) (-276.753, 151.831, -85.372) ( 0.01, 0.02, 0.01) -185: angle ( 62.975, -107.332, 44.691) ( 62.994, -107.313, 44.693) ( 0.03, 0.02, 0.00) -185: torsion ( -8.959, 9.460, 46.715) ( -8.959, 9.463, 46.741) ( 0.00, 0.03, 0.06) -185: oop ( -0.441, 0.992, 3.150) ( -0.362, 0.805, 2.572) ( 3.48, 18.47, 18.37) -185: vdw (-13.990, 50.238, -16.384) (-13.988, 50.238, -16.384) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( 12.867, 56.253, 18.035) ( 12.903, 56.306, 18.097) ( 0.28, 0.09, 0.34) -185: bond (-13.555, 39.305, -14.952) (-13.526, 39.328, -14.949) ( 0.21, 0.06, 0.02) -185: angle ( 3.621, 68.824, -22.507) ( 3.631, 68.838, -22.505) ( 0.29, 0.02, 0.01) -185: torsion ( -4.379, 10.462, 32.449) ( -4.379, 10.465, 32.470) ( 0.01, 0.02, 0.06) -185: oop ( 0.027, -0.075, -0.222) ( 0.023, -0.063, -0.185) ( 0.01, 0.09, 0.80) -185: vdw ( 27.152, -62.265, 23.266) ( 27.153, -62.263, 23.266) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (193.905, -249.150, 113.403) (193.722, -248.655, 114.753) ( 0.09, 0.20, 1.19) -185: bond (187.582, -203.883, 60.781) (187.623, -203.848, 60.788) ( 0.02, 0.02, 0.01) -185: angle (-37.635, -20.082, 257.774) (-37.622, -20.065, 257.781) ( 0.04, 0.08, 0.00) -185: torsion ( 45.057, -48.667, -185.202) ( 45.058, -48.665, -185.184) ( 0.00, 0.00, 0.01) -185: oop ( 1.431, -2.502, -7.557) ( 1.193, -2.061, -6.238) (16.62, 17.62, 17.45) -185: vdw ( -2.531, 25.983, -12.393) ( -2.531, 25.984, -12.393) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 13.498, 89.796, -22.035) ( 13.513, 89.914, -21.812) ( 0.11, 0.13, 1.01) -185: bond ( 14.795, -92.389, 33.934) ( 14.825, -92.367, 33.938) ( 0.20, 0.02, 0.01) -185: angle ( -4.599, 137.077, -47.403) ( -4.589, 137.093, -47.401) ( 0.21, 0.01, 0.00) -185: torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08) -185: oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10) -185: vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54) -185: bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17) -185: angle (-195.311, 7.602, -92.894) (-195.293, 7.618, -92.891) ( 0.01, 0.22, 0.00) -185: torsion ( 9.228, -10.620, 14.738) ( 9.228, -10.617, 14.754) ( 0.01, 0.02, 0.11) -185: oop ( -2.539, 2.424, -11.214) ( -1.716, 1.642, -7.615) (32.39, 32.27, 32.09) -185: vdw ( 34.418, 16.088, -10.432) ( 34.419, 16.089, -10.432) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-10.655, -5.268, 33.617) (-10.638, -5.289, 33.534) ( 0.16, 0.39, 0.25) -185: bond ( -0.711, -13.338, 5.041) ( -0.711, -13.325, 5.043) ( 0.01, 0.10, 0.04) -185: angle (-13.750, 0.175, -1.474) (-13.746, 0.175, -1.474) ( 0.03, 0.00, 0.01) -185: torsion ( -5.404, 15.649, 40.584) ( -5.404, 15.650, 40.588) ( 0.00, 0.00, 0.01) -185: oop ( -0.079, 0.232, 0.602) ( -0.067, 0.198, 0.513) ( 0.09, 0.80, 5.37) -185: vdw ( 9.289, -7.986, -11.136) ( 9.290, -7.986, -11.136) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 66.427, -38.297, 22.022) ( 66.501, -38.326, 21.831) ( 0.11, 0.08, 0.86) -185: bond (-74.778, 101.329, -42.944) (-74.750, 101.356, -42.940) ( 0.04, 0.03, 0.01) -185: angle (122.829, -85.985, 43.246) (122.846, -85.974, 43.248) ( 0.01, 0.01, 0.00) -185: torsion ( -0.391, -1.784, -5.935) ( -0.390, -1.782, -5.918) ( 0.01, 0.11, 0.29) -185: oop ( -0.156, 0.401, 1.216) ( -0.129, 0.331, 1.004) ( 0.42, 2.81, 17.45) -185: vdw ( 18.922, -52.258, 26.438) ( 18.925, -52.258, 26.438) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 3.198, 9.195, -4.323) ( 3.204, 9.206, -4.326) ( 0.19, 0.12, 0.07) -185: bond ( 0.210, 14.965, -4.957) ( 0.211, 14.979, -4.956) ( 0.00, 0.09, 0.03) -185: angle (-14.465, -0.365, -1.719) (-14.461, -0.365, -1.719) ( 0.03, 0.00, 0.00) -185: torsion ( 0.130, -0.332, -1.002) ( 0.130, -0.332, -0.997) ( 0.00, 0.02, 0.45) -185: oop ( -0.007, 0.018, 0.053) ( -0.006, 0.015, 0.044) ( 0.00, 0.01, 0.05) -185: vdw ( 17.329, -5.091, 3.301) ( 17.330, -5.090, 3.301) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 17.048, -54.468, 19.577) ( 17.058, -54.447, 19.617) ( 0.06, 0.04, 0.21) -185: bond ( 38.909, -24.186, 13.345) ( 38.921, -24.181, 13.346) ( 0.03, 0.02, 0.01) -185: angle ( 26.991, 38.282, -9.354) ( 26.993, 38.285, -9.354) ( 0.01, 0.01, 0.00) -185: torsion ( 1.051, -2.570, -7.725) ( 1.051, -2.570, -7.722) ( 0.01, 0.01, 0.04) -185: oop ( 0.031, -0.077, -0.230) ( 0.026, -0.065, -0.195) ( 0.02, 0.09, 0.82) -185: vdw (-49.934, -65.917, 23.541) (-49.933, -65.916, 23.542) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (278.663, 5.967, 262.660) (278.204, 9.369, 253.668) ( 0.16, 57.02, 3.42) -185: bond (180.951, 70.243, 137.128) (180.987, 70.270, 137.138) ( 0.02, 0.04, 0.01) -185: angle ( 82.812, -42.011, 198.186) ( 82.825, -41.995, 198.196) ( 0.02, 0.04, 0.01) -185: torsion ( 18.286, -3.713, -101.874) ( 18.286, -3.712, -101.868) ( 0.00, 0.03, 0.01) -185: oop ( 1.318, -11.030, 27.670) ( 0.809, -7.673, 18.651) (38.58, 30.44, 32.59) -185: vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14) 189: # Unit tests for z-matrix conversion 189: 1..2 189: ok 1 189: ok 2 -187/229 Test #189: test_internalcoord_1 ............. Passed 0.08 sec +184/229 Test #189: test_internalcoord_1 ............. Passed 0.31 sec test 190 Start 190: test_invalidsmarts_1 @@ -63740,141 +58543,7 @@ 190: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 190: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 190: Test timeout computed to be: 1500 -185: bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02) -185: angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00) -185: torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06) -185: oop ( -0.470, 0.957, 2.442) ( -0.392, 0.785, 2.004) ( 3.68, 16.40, 17.91) -185: vdw (-21.064, 35.661, -13.103) (-21.063, 35.661, -13.103) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-42.175, -64.158, 24.966) (-42.160, -64.153, 24.962) ( 0.04, 0.01, 0.02) -185: bond ( 13.563, -8.815, 6.597) ( 13.572, -8.811, 6.599) ( 0.07, 0.04, 0.03) -185: angle (-45.163, -62.520, 9.406) (-45.161, -62.517, 9.406) ( 0.00, 0.00, 0.00) -185: torsion ( -4.924, 6.352, 18.603) ( -4.924, 6.352, 18.606) ( 0.01, 0.01, 0.02) -185: oop ( -0.021, 0.027, 0.078) ( -0.018, 0.023, 0.068) ( 0.01, 0.01, 0.08) -185: vdw ( -5.630, 0.799, -9.718) ( -5.629, 0.800, -9.718) ( 0.02, 0.10, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 67.449, -41.898, -169.761) ( 67.635, -43.654, -167.348) ( 0.28, 4.19, 1.42) -185: bond ( 97.077, -132.695, -184.757) ( 97.096, -132.670, -184.735) ( 0.02, 0.02, 0.01) -185: angle ( 16.888, 31.742, -3.539) ( 16.903, 31.755, -3.528) ( 0.09, 0.04, 0.33) -185: torsion (-24.977, 16.521, -6.853) (-24.976, 16.522, -6.851) ( 0.01, 0.01, 0.03) -185: oop ( -0.353, 5.757, -7.625) ( -0.205, 3.961, -5.249) ( 5.25, 31.20, 31.17) -185: vdw (-21.185, 36.777, 33.015) (-21.184, 36.777, 33.015) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-42.589, 167.344, -55.096) (-43.025, 166.640, -51.907) ( 1.02, 0.42, 5.79) -185: bond (-111.773, 201.469, -32.121) (-111.748, 201.491, -32.102) ( 0.02, 0.01, 0.06) -185: angle ( 5.513, -26.008, -36.202) ( 5.527, -25.993, -36.190) ( 0.24, 0.06, 0.03) -185: torsion ( -0.714, -9.763, 60.169) ( -0.713, -9.761, 60.171) ( 0.06, 0.02, 0.00) -185: oop ( 1.667, 2.637, -9.518) ( 1.190, 1.892, -6.363) (28.60, 28.23, 33.15) -185: vdw ( 62.718, -0.991, -37.423) ( 62.719, -0.989, -37.423) ( 0.00, 0.21, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-33.512, 23.063, -3.966) (-33.501, 23.071, -3.963) ( 0.03, 0.03, 0.09) -185: bond (-31.077, 20.848, -2.732) (-31.067, 20.852, -2.732) ( 0.03, 0.02, 0.00) -185: angle (-15.774, -26.485, -22.772) (-15.773, -26.483, -22.770) ( 0.01, 0.01, 0.01) -185: torsion ( 2.488, 4.108, 3.058) ( 2.488, 4.108, 3.058) ( 0.00, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 10.851, 24.593, 18.480) ( 10.851, 24.594, 18.480) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 10.571, -19.110, 36.550) ( 10.574, -19.105, 36.563) ( 0.03, 0.03, 0.04) -185: bond ( 2.555, -9.282, 29.641) ( 2.555, -9.281, 29.653) ( 0.00, 0.01, 0.04) -185: angle ( 9.571, -6.146, -2.748) ( 9.573, -6.143, -2.747) ( 0.03, 0.06, 0.01) -185: torsion ( 3.442, -10.375, -3.544) ( 3.442, -10.375, -3.544) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.997, 6.693, 13.201) ( -4.997, 6.693, 13.201) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 19.423, 7.923, 3.579) ( 19.832, 8.669, -1.831) ( 2.10, 9.42, 151.16) -185: bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07) -185: angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02) -185: torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12) -185: oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12) -185: vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 1.060, -29.258, -33.345) ( 1.064, -29.248, -33.337) ( 0.43, 0.03, 0.02) -185: bond ( -0.887, -26.615, -23.717) ( -0.888, -26.607, -23.711) ( 0.01, 0.03, 0.03) -185: angle (-18.258, -0.087, 0.779) (-18.254, -0.086, 0.780) ( 0.02, 0.01, 0.11) -185: torsion ( 5.322, -1.135, 1.073) ( 5.323, -1.134, 1.074) ( 0.01, 0.03, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 14.883, -1.420, -11.480) ( 14.883, -1.420, -11.480) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 13.145, 18.444, 16.037) ( 11.955, 21.723, 11.825) ( 9.06, 17.78, 26.26) -185: bond (-94.231, 40.802, 117.863) (-94.212, 40.826, 117.885) ( 0.02, 0.06, 0.02) -185: angle ( 50.490, 12.886, -87.023) ( 50.504, 12.899, -87.011) ( 0.03, 0.10, 0.01) -185: torsion ( 8.637, -1.660, -3.054) ( 8.638, -1.660, -3.052) ( 0.01, 0.05, 0.05) -185: oop ( 2.615, -6.878, 9.013) ( 1.389, -3.638, 4.766) (46.87, 47.11, 47.12) -185: vdw ( 45.634, -26.705, -20.762) ( 45.635, -26.705, -20.762) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 13.802, 5.192, 43.786) ( 13.807, 5.198, 43.798) ( 0.04, 0.10, 0.03) -185: bond ( 5.791, -12.703, 30.382) ( 5.791, -12.701, 30.394) ( 0.00, 0.01, 0.04) -185: angle (-16.364, 4.009, 4.793) (-16.360, 4.012, 4.793) ( 0.02, 0.05, 0.01) -185: torsion ( -7.294, 3.616, 2.901) ( -7.294, 3.617, 2.901) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 31.670, 10.269, 5.710) ( 31.670, 10.270, 5.710) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-226.813, -179.102, 52.340) (-221.922, -183.663, 68.873) ( 2.16, 2.55, 31.59) -185: bond (-177.616, -107.417, -25.193) (-177.588, -107.390, -25.182) ( 0.02, 0.03, 0.04) -185: angle (-45.676, -83.275, 105.305) (-45.666, -83.266, 105.315) ( 0.02, 0.01, 0.01) -185: torsion ( -6.273, -6.860, 7.241) ( -6.273, -6.860, 7.242) ( 0.01, 0.01, 0.02) -185: oop (-10.324, 9.769, -35.043) ( -5.472, 5.171, -18.531) (47.00, 47.06, 47.12) -185: vdw ( 13.077, 8.681, 0.030) ( 13.077, 8.682, 0.030) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-14.391, 7.028, -45.466) (-14.387, 7.032, -45.454) ( 0.03, 0.07, 0.03) -185: bond ( -5.154, 13.357, -29.996) ( -5.153, 13.359, -29.984) ( 0.00, 0.02, 0.04) -185: angle ( -2.656, -8.614, -3.382) ( -2.652, -8.612, -3.381) ( 0.15, 0.02, 0.02) -185: torsion ( 3.759, -15.013, -7.335) ( 3.759, -15.012, -7.334) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.341, 17.298, -4.754) (-10.340, 17.298, -4.754) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( -5.253, 36.842, 25.540) ( -5.248, 36.851, 25.547) ( 0.08, 0.03, 0.03) -185: bond ( 2.097, 29.406, 25.397) ( 2.096, 29.414, 25.403) ( 0.01, 0.03, 0.02) -185: angle ( -4.491, -4.048, 5.055) ( -4.486, -4.047, 5.056) ( 0.09, 0.03, 0.03) -185: torsion ( -3.188, 5.779, -6.429) ( -3.188, 5.779, -6.429) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.330, 5.705, 1.517) ( 0.330, 5.705, 1.517) ( 0.01, 0.00, 0.00) 190: # Testing invalid SMARTS parsing... -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( 35.113, -27.798, -3.420) ( 35.124, -27.791, -3.417) ( 0.03, 0.02, 0.09) -185: bond ( 33.176, -19.737, 2.161) ( 33.186, -19.733, 2.160) ( 0.03, 0.02, 0.01) -185: angle ( -3.776, -5.907, 4.053) ( -3.775, -5.904, 4.056) ( 0.02, 0.05, 0.07) -185: torsion ( 0.494, 0.030, -7.310) ( 0.494, 0.030, -7.309) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.219, -2.184, -2.324) ( 5.219, -2.184, -2.324) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-17.885, 11.410, -42.928) (-17.882, 11.416, -42.915) ( 0.02, 0.05, 0.03) -185: bond ( -3.438, 9.943, -31.450) ( -3.438, 9.945, -31.438) ( 0.00, 0.01, 0.04) -185: angle (-10.542, 1.949, 1.770) (-10.540, 1.953, 1.770) ( 0.02, 0.18, 0.02) -185: torsion (-10.875, 9.024, 4.044) (-10.875, 9.025, 4.044) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.970, -9.506, -17.292) ( 6.970, -9.506, -17.291) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 95.444, 75.761, -29.268) ( 91.463, 76.420, -36.087) ( 4.17, 0.87, 23.30) -185: bond ( 79.454, 68.430, -40.021) ( 79.465, 68.438, -40.019) ( 0.01, 0.01, 0.01) -185: angle (-13.089, 3.160, -20.582) (-13.088, 3.162, -20.580) ( 0.01, 0.08, 0.01) -185: torsion ( 5.630, -0.653, 10.064) ( 5.630, -0.653, 10.064) ( 0.00, 0.01, 0.00) -185: oop ( 8.489, -1.389, 14.481) ( 4.494, -0.740, 7.658) (47.06, 46.69, 47.11) -185: vdw ( 14.961, 6.212, 6.789) ( 14.961, 6.213, 6.789) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (189.454, -110.770, 76.092) (189.503, -110.748, 75.776) ( 0.03, 0.02, 0.42) -185: bond ( -2.952, -17.848, 0.346) ( -2.951, -17.815, 0.346) ( 0.03, 0.18, 0.00) -185: angle (134.063, -21.890, 16.377) (134.071, -21.890, 16.377) ( 0.01, 0.00, 0.00) -185: torsion ( -5.870, 1.961, 50.922) ( -5.870, 1.961, 50.924) ( 0.00, 0.00, 0.00) -185: oop ( -0.172, 0.057, 1.440) ( -0.135, 0.044, 1.123) ( 0.65, 0.07, 21.99) -185: vdw ( 64.385, -73.050, 7.007) ( 64.387, -73.048, 7.006) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (-114.085, -436.257, -8.826) (-114.031, -436.226, -8.959) ( 0.05, 0.01, 1.51) -185: bond (-43.893, -58.475, -1.380) (-43.862, -58.455, -1.379) ( 0.07, 0.03, 0.06) -185: angle (-17.582, -340.487, 16.912) (-17.577, -340.471, 16.914) ( 0.03, 0.00, 0.01) -185: torsion ( 3.958, -1.494, -32.890) ( 3.958, -1.494, -32.888) ( 0.00, 0.00, 0.01) -185: oop ( -0.137, 0.049, 1.124) ( -0.120, 0.043, 0.986) ( 0.23, 0.03, 12.29) -185: vdw (-56.431, -35.849, 7.408) (-56.430, -35.849, 7.408) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 (-145.580, 277.134, -34.469) (-145.559, 277.149, -34.468) ( 0.01, 0.01, 0.00) -185: bond ( 58.595, 46.521, 3.695) ( 58.611, 46.531, 3.696) ( 0.03, 0.02, 0.01) -185: angle (-126.434, 161.100, -23.313) (-126.430, 161.103, -23.313) ( 0.00, 0.00, 0.00) -185: torsion ( 0.371, -0.199, -3.388) ( 0.371, -0.199, -3.387) ( 0.00, 0.00, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-78.112, 69.712, -11.463) (-78.110, 69.713, -11.464) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-187.163, -27.561, 60.499) (-187.130, -27.545, 60.523) ( 0.02, 0.06, 0.04) -185: bond ( 15.389, -25.488, -12.365) ( 15.417, -25.476, -12.350) ( 0.18, 0.05, 0.12) 190: ok 1 190: ok 2 190: ok 3 @@ -63901,7 +58570,7 @@ 190: ok 22 # random data #3 190: # read 100058 190: 1..22 -188/229 Test #190: test_invalidsmarts_1 ............. Passed 0.12 sec +185/229 Test #190: test_invalidsmarts_1 ............. Passed 0.13 sec test 191 Start 191: test_invalidsmiles_1 @@ -63911,103 +58580,9 @@ 191: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 191: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 191: Test timeout computed to be: 1500 -185: angle (-175.348, -38.674, 66.261) (-175.342, -38.668, 66.270) ( 0.00, 0.01, 0.01) -185: torsion (-31.171, 14.161, 5.951) (-31.172, 14.159, 5.949) ( 0.00, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.967, 22.439, 0.652) ( 3.967, 22.440, 0.652) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (133.139, 15.824, 156.200) (133.159, 15.846, 156.232) ( 0.02, 0.13, 0.02) -185: bond ( 1.917, -24.367, -14.029) ( 1.935, -24.350, -14.008) ( 0.91, 0.07, 0.15) -185: angle (106.617, 4.098, 150.618) (106.621, 4.105, 150.629) ( 0.00, 0.15, 0.01) -185: torsion ( 35.985, 22.581, 18.000) ( 35.983, 22.579, 17.999) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-11.380, 13.512, 1.610) (-11.380, 13.513, 1.610) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 62.861, 47.608, -92.087) ( 62.865, 47.613, -92.079) ( 0.01, 0.01, 0.01) -185: bond (-24.635, 43.305, -50.958) (-24.634, 43.309, -50.951) ( 0.01, 0.01, 0.01) -185: angle ( 70.576, 3.937, -30.777) ( 70.578, 3.938, -30.776) ( 0.00, 0.01, 0.00) -185: torsion ( 21.159, -0.459, -10.620) ( 21.158, -0.459, -10.620) ( 0.00, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.238, 0.825, 0.267) ( -4.238, 0.825, 0.267) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 ( 19.472, -70.371, 100.393) ( 19.480, -70.369, 100.400) ( 0.04, 0.00, 0.01) -185: bond (-48.674, -18.329, 48.688) (-48.668, -18.329, 48.694) ( 0.01, 0.00, 0.01) -185: angle ( 53.644, -47.965, 35.561) ( 53.645, -47.964, 35.563) ( 0.00, 0.00, 0.00) -185: torsion ( 18.791, -9.332, 15.268) ( 18.791, -9.332, 15.268) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.289, 5.255, 0.875) ( -4.289, 5.255, 0.875) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( -2.451, 37.590, -114.230) ( -2.447, 37.597, -114.225) ( 0.18, 0.02, 0.00) -185: bond ( 38.547, 52.842, -29.733) ( 38.551, 52.849, -29.730) ( 0.01, 0.01, 0.01) -185: angle (-35.447, -11.705, -66.772) (-35.446, -11.705, -66.769) ( 0.00, 0.00, 0.00) -185: torsion ( -8.694, -5.083, -20.310) ( -8.695, -5.083, -20.310) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.143, 1.536, 2.584) ( 3.143, 1.537, 2.584) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 (-53.959, -84.045, 72.544) (-53.957, -84.043, 72.557) ( 0.00, 0.00, 0.02) -185: bond ( 13.120, -10.545, 68.597) ( 13.120, -10.545, 68.610) ( 0.00, 0.00, 0.02) -185: angle (-50.377, -58.390, 0.659) (-50.376, -58.387, 0.659) ( 0.00, 0.00, 0.00) -185: torsion (-20.091, -17.796, 1.107) (-20.091, -17.796, 1.107) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.390, 2.685, 2.181) ( 3.390, 2.685, 2.181) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 ( 24.269, 89.804, -56.022) ( 24.271, 89.808, -56.009) ( 0.00, 0.01, 0.02) -185: bond ( 17.871, 1.513, -55.564) ( 17.872, 1.513, -55.552) ( 0.01, 0.02, 0.02) -185: angle ( -5.898, 61.600, -0.220) ( -5.897, 61.605, -0.220) ( 0.01, 0.01, 0.00) -185: torsion ( 11.599, 28.029, 4.495) ( 11.598, 28.029, 4.494) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 191: Usage: invalid-smiles 191: Tests Open Babel SMILES parsing - rejecting invalid patterns. -189/229 Test #191: test_invalidsmiles_1 ............. Passed 0.10 sec -185: vdw ( 0.697, -1.338, -4.732) ( 0.697, -1.338, -4.732) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 24 # gradients -185: ok 25 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-105.174, -144.268, -14.253) (-105.139, -144.236, -14.237) ( 0.03, 0.02, 0.11) -185: bond ( 10.278, -33.838, -0.603) ( 10.305, -33.816, -0.603) ( 0.26, 0.06, 0.04) -185: angle (-116.113, -109.997, -17.391) (-116.106, -109.987, -17.391) ( 0.01, 0.01, 0.00) -185: torsion ( -0.359, -0.205, 3.663) ( -0.358, -0.205, 3.677) ( 0.01, 0.00, 0.39) -185: oop ( -0.004, -0.003, 0.036) ( -0.004, -0.003, 0.037) ( 0.00, 0.00, 0.00) -185: vdw ( 1.024, -0.225, 0.043) ( 1.024, -0.225, 0.043) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (153.731, -28.974, 22.362) (153.756, -28.939, 22.490) ( 0.02, 0.12, 0.57) -185: bond (164.318, -90.976, 13.729) (164.344, -90.949, 13.730) ( 0.02, 0.03, 0.01) -185: angle ( -2.354, 65.055, 3.163) ( -2.344, 65.069, 3.163) ( 0.43, 0.02, 0.01) -185: torsion ( -0.759, -0.446, 6.049) ( -0.759, -0.446, 6.069) ( 0.02, 0.00, 0.32) -185: oop ( 0.070, 0.034, -0.590) ( 0.057, 0.028, -0.483) ( 0.09, 0.02, 6.34) -185: vdw ( -7.543, -2.641, 0.012) ( -7.543, -2.641, 0.012) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-196.107, 57.985, 24.397) (-196.048, 58.038, 24.240) ( 0.03, 0.09, 0.64) -185: bond (-125.927, 114.595, -7.662) (-125.899, 114.622, -7.661) ( 0.02, 0.02, 0.02) -185: angle (-10.976, -97.837, -9.535) (-10.962, -97.823, -9.532) ( 0.13, 0.01, 0.02) -185: torsion ( -4.310, -1.339, 47.040) ( -4.310, -1.339, 47.053) ( 0.00, 0.00, 0.03) -185: oop ( -0.106, -0.070, 1.089) ( -0.090, -0.059, 0.916) ( 0.17, 0.08, 15.84) -185: vdw (-54.788, 42.635, -6.536) (-54.787, 42.636, -6.536) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 21.003, -132.495, -21.471) ( 21.009, -132.491, -21.075) ( 0.03, 0.00, 1.85) -185: bond ( 25.927, -12.270, 1.359) ( 25.949, -12.244, 1.360) ( 0.09, 0.22, 0.03) -185: angle ( 35.206, -105.041, 15.337) ( 35.221, -105.032, 15.339) ( 0.04, 0.01, 0.01) -185: torsion ( 0.139, -0.196, -37.773) ( 0.139, -0.196, -37.760) ( 0.00, 0.00, 0.03) -185: oop ( 0.200, 0.174, -2.187) ( 0.167, 0.142, -1.805) ( 0.66, 0.55, 17.44) -185: vdw (-40.469, -15.160, 1.792) (-40.468, -15.160, 1.792) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-36.779, -70.807, -60.582) (-34.794, -71.395, -56.096) ( 5.40, 0.83, 7.41) -185: bond ( 74.777, -164.063, -84.429) ( 74.801, -164.041, -84.409) ( 0.03, 0.01, 0.02) -185: angle (-56.723, 75.522, 43.546) (-56.709, 75.538, 43.556) ( 0.02, 0.02, 0.02) -185: torsion ( 3.568, -6.797, -17.456) ( 3.568, -6.798, -17.454) ( 0.00, 0.01, 0.01) -185: oop ( -4.447, 1.389, -10.142) ( -2.501, 0.762, -5.688) (43.75, 45.13, 43.92) -185: vdw (-53.954, 23.142, 7.899) (-53.953, 23.143, 7.899) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 69.444, 172.988, -10.700) ( 69.471, 173.014, -10.791) ( 0.04, 0.02, 0.85) -185: bond (-21.543, 30.190, -0.859) (-21.529, 30.205, -0.859) ( 0.07, 0.05, 0.02) -185: angle ( 91.827, 137.422, 14.678) ( 91.830, 137.425, 14.679) ( 0.00, 0.00, 0.01) -185: torsion ( 2.672, 2.007, -24.878) ( 2.672, 2.007, -24.874) ( 0.00, 0.00, 0.01) -185: oop ( -0.069, -0.054, 0.642) ( -0.058, -0.045, 0.545) ( 0.07, 0.05, 6.20) +186/229 Test #191: test_invalidsmiles_1 ............. Passed 0.07 sec test 192 Start 192: test_iterators_1 @@ -64017,457 +58592,51 @@ 192: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 192: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 192: Test timeout computed to be: 1500 -185: vdw ( -3.444, 3.422, -0.282) ( -3.444, 3.422, -0.282) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 54.309, 31.278, -7.125) ( 52.239, 30.102, -21.105) ( 3.81, 3.76, 196.20) -185: bond ( 77.926, 42.082, 172.758) ( 77.956, 42.113, 172.767) ( 0.04, 0.07, 0.01) -185: angle (-64.578, -12.164, -200.161) (-64.567, -12.152, -200.149) ( 0.02, 0.10, 0.01) -185: torsion ( 8.066, -4.164, -21.071) ( 8.067, -4.164, -21.071) ( 0.00, 0.00, 0.00) -185: oop ( 5.072, 2.613, 31.589) ( 2.959, 1.395, 17.586) (41.66, 46.64, 44.33) -185: vdw ( 27.823, 2.910, 9.761) ( 27.824, 2.911, 9.761) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( -2.798, 31.950, -24.954) ( -2.794, 31.961, -24.949) ( 0.17, 0.04, 0.02) -185: bond ( 0.865, 37.377, -18.440) ( 0.865, 37.389, -18.437) ( 0.02, 0.03, 0.01) -185: angle ( 28.069, -8.888, -16.708) ( 28.073, -8.888, -16.706) ( 0.01, 0.01, 0.01) -185: torsion ( 2.389, -0.908, -1.729) ( 2.389, -0.908, -1.730) ( 0.00, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-34.121, 4.368, 11.923) (-34.120, 4.368, 11.924) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 ( -2.250, 12.393, 41.148) ( -2.246, 12.396, 41.161) ( 0.19, 0.02, 0.03) -185: bond ( 4.780, 4.268, 30.232) ( 4.780, 4.268, 30.245) ( 0.00, 0.00, 0.04) -185: angle ( 16.232, -17.244, -0.133) ( 16.236, -17.241, -0.133) ( 0.02, 0.02, 0.00) -185: torsion ( -5.400, 9.053, -0.424) ( -5.400, 9.053, -0.424) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.862, 16.316, 11.473) (-17.862, 16.317, 11.473) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 4.355, -18.419, -24.741) ( 5.319, -16.378, -20.159) (22.12, 11.08, 18.52) -185: bond (-102.642, 129.702, -111.077) (-102.623, 129.728, -111.057) ( 0.02, 0.02, 0.02) -185: angle ( 75.638, -71.325, 99.210) ( 75.652, -71.312, 99.221) ( 0.02, 0.02, 0.01) -185: torsion ( 8.695, -4.828, -10.298) ( 8.695, -4.827, -10.297) ( 0.01, 0.01, 0.01) -185: oop ( -2.278, -4.478, -10.233) ( -1.350, -2.478, -5.685) (40.72, 44.66, 44.45) -185: vdw ( 24.943, -67.490, 7.658) ( 24.944, -67.489, 7.658) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 63.010, 99.225, 20.093) ( 63.056, 99.274, 19.959) ( 0.07, 0.05, 0.66) -185: bond ( 79.413, 99.565, 30.684) ( 79.432, 99.585, 30.703) ( 0.02, 0.02, 0.06) -185: angle ( -9.952, 30.935, -40.453) ( -9.940, 30.948, -40.444) ( 0.12, 0.04, 0.02) -185: torsion ( -3.372, -4.783, 32.081) ( -3.372, -4.782, 32.085) ( 0.02, 0.02, 0.01) -185: oop ( -0.063, -0.069, 0.766) ( -0.049, -0.054, 0.602) ( 0.08, 0.10, 12.59) -185: vdw ( -3.016, -26.423, -2.986) ( -3.016, -26.422, -2.986) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 ( 37.547, -27.696, 4.109) ( 37.556, -27.688, 4.113) ( 0.03, 0.03, 0.09) -185: bond ( 28.298, -24.654, -12.032) ( 28.305, -24.649, -12.031) ( 0.02, 0.02, 0.01) -185: angle ( 22.190, 33.253, -15.922) ( 22.192, 33.255, -15.920) ( 0.01, 0.01, 0.02) -185: torsion ( -2.195, -14.384, 24.305) ( -2.195, -14.384, 24.306) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.747, -21.911, 7.758) (-10.746, -21.910, 7.758) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 192: -185: 13 (-11.344, 26.770, 42.444) (-11.341, 26.774, 42.458) ( 0.03, 0.02, 0.03) -185: bond ( 2.456, 2.184, 29.140) ( 2.456, 2.184, 29.154) ( 0.00, 0.00, 0.05) -185: angle ( -9.382, 12.875, -0.175) ( -9.380, 12.879, -0.175) ( 0.03, 0.03, 0.00) -185: torsion (-13.673, 31.478, -1.206) (-13.673, 31.478, -1.206) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.254, -19.767, 14.685) ( 9.255, -19.767, 14.685) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-22.304, 3.401, -47.032) (-22.301, 3.406, -47.020) ( 0.02, 0.14, 0.03) -185: bond ( 2.349, -14.286, -31.725) ( 2.349, -14.284, -31.714) ( 0.00, 0.02, 0.04) -185: angle ( 2.309, 3.874, -1.575) ( 2.312, 3.876, -1.575) ( 0.13, 0.05, 0.03) -185: torsion (-21.642, 16.962, -9.243) (-21.642, 16.962, -9.243) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.320, -3.149, -4.488) ( -5.320, -3.149, -4.488) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 4.077, -33.813, 26.813) ( 4.081, -33.804, 26.821) ( 0.09, 0.03, 0.03) -185: bond ( -6.848, -27.243, 24.405) ( -6.848, -27.236, 24.411) ( 0.00, 0.03, 0.02) -185: angle (-10.498, 9.945, 8.151) (-10.495, 9.946, 8.153) ( 0.03, 0.01, 0.02) -185: torsion ( 24.181, -10.781, -5.244) ( 24.181, -10.780, -5.244) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.757, -5.734, -0.499) ( -2.757, -5.734, -0.499) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 11.733, 55.009, 10.634) ( 11.749, 55.015, 10.625) ( 0.13, 0.01, 0.09) -185: bond ( -1.222, 0.315, -0.136) ( -1.208, 0.316, -0.136) ( 1.13, 0.03, 0.00) -185: angle ( 14.081, 55.806, 4.778) ( 14.081, 55.810, 4.778) ( 0.00, 0.01, 0.00) -185: torsion ( -0.765, -0.332, 6.032) ( -0.765, -0.332, 6.036) ( 0.01, 0.00, 0.07) -185: oop ( -0.007, -0.003, 0.058) ( -0.006, -0.002, 0.045) ( 0.00, 0.00, 0.08) -185: vdw ( -0.355, -0.778, -0.098) ( -0.354, -0.778, -0.098) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 10.482, -3.158, 6.402) ( 10.492, -3.140, 6.353) ( 0.10, 0.57, 0.76) -185: bond ( 0.414, -4.930, -0.217) ( 0.414, -4.915, -0.217) ( 0.01, 0.30, 0.00) -185: angle ( 12.011, 0.962, 1.115) ( 12.015, 0.962, 1.115) ( 0.03, 0.00, 0.01) -185: torsion ( -0.601, -0.285, 5.301) ( -0.601, -0.285, 5.307) ( 0.00, 0.00, 0.10) -185: oop ( -0.029, -0.013, 0.242) ( -0.022, -0.010, 0.188) ( 0.02, 0.00, 1.30) -185: vdw ( -1.313, 1.108, -0.039) ( -1.312, 1.108, -0.039) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( 30.780, 158.107, 64.874) ( 30.139, 157.939, 69.869) ( 2.08, 0.11, 7.70) -185: bond (-95.903, 15.782, -199.133) (-95.875, 15.805, -199.113) ( 0.03, 0.14, 0.01) -185: angle (118.197, 123.500, 291.853) (118.211, 123.516, 291.869) ( 0.01, 0.01, 0.01) -185: torsion ( -3.589, -2.850, -0.620) ( -3.588, -2.848, -0.620) ( 0.01, 0.08, 0.03) -185: oop ( 1.121, 0.814, -10.905) ( 0.437, 0.604, -5.947) (61.03, 17.03, 45.47) -185: vdw ( 10.954, 20.861, -16.321) ( 10.955, 20.862, -16.320) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07) -185: bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52) -185: angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02) -185: torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00) -185: oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00) -185: vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-154.713, -430.872, -83.506) (-155.090, -430.681, -83.227) ( 0.24, 0.04, 0.33) -185: bond (-41.612, -139.052, 9.393) (-41.596, -139.020, 9.422) ( 0.04, 0.02, 0.31) -185: angle (-177.794, -307.617, -108.703) (-177.788, -307.598, -108.689) ( 0.00, 0.01, 0.01) -185: torsion ( 9.314, 0.875, 4.567) ( 9.313, 0.875, 4.567) ( 0.01, 0.00, 0.00) -185: oop ( 2.243, -0.776, -1.306) ( 1.843, -0.636, -1.070) (17.81, 10.85, 18.03) -185: vdw ( 53.137, 15.698, 12.543) ( 53.138, 15.699, 12.543) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 23.892, -31.275, 44.425) ( 23.897, -31.271, 44.438) ( 0.02, 0.01, 0.03) -185: bond ( 3.796, 4.971, 35.728) ( 3.796, 4.971, 35.742) ( 0.00, 0.00, 0.04) -185: angle ( 25.011, -40.894, 3.030) ( 25.015, -40.891, 3.030) ( 0.02, 0.01, 0.00) -185: torsion ( -1.992, -20.942, 3.124) ( -1.993, -20.942, 3.124) ( 0.03, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.923, 25.590, 2.541) ( -2.922, 25.591, 2.542) ( 0.04, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-51.578, 14.808, -28.254) (-51.561, 14.816, -28.214) ( 0.03, 0.05, 0.14) -185: bond ( 21.566, -14.742, 79.018) ( 21.583, -14.732, 79.046) ( 0.08, 0.07, 0.04) -185: angle (-29.990, 22.642, -44.609) (-29.981, 22.647, -44.598) ( 0.03, 0.02, 0.03) -185: torsion ( -7.402, -9.999, 0.215) ( -7.394, -9.985, 0.215) ( 0.10, 0.14, 0.00) -185: oop ( 0.114, 0.145, -0.000) ( 0.097, 0.123, -0.000) ( 0.20, 0.31, 0.00) -185: vdw (-35.866, 16.762, -62.877) (-35.865, 16.763, -62.877) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( -9.338, -0.423, -19.364) ( -9.298, -0.387, -19.323) ( 0.42, 1.55, 0.21) -185: bond (-22.601, 16.510, 33.915) (-22.583, 16.521, 33.940) ( 0.08, 0.07, 0.07) -185: angle ( 9.256, -6.399, 21.189) ( 9.262, -6.395, 21.204) ( 0.07, 0.06, 0.07) -185: torsion ( -3.635, -4.954, 0.185) ( -3.627, -4.941, 0.185) ( 0.21, 0.28, 0.00) -185: oop ( -0.037, -0.049, -0.001) ( -0.030, -0.040, -0.000) ( 0.02, 0.04, 0.00) -185: vdw ( 7.680, -5.532, -74.653) ( 7.679, -5.532, -74.651) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 14.625, -7.992, -3.371) ( 14.695, -7.915, -3.331) ( 0.48, 0.96, 1.18) -185: bond (-19.694, 14.338, 19.140) (-19.678, 14.348, 19.169) ( 0.08, 0.07, 0.15) -185: angle (-13.808, 10.641, 1.140) (-13.800, 10.646, 1.151) ( 0.06, 0.05, 0.92) -185: torsion ( 2.277, 2.841, 0.060) ( 2.285, 2.855, 0.060) ( 0.34, 0.48, 0.00) -185: oop ( -0.215, -0.283, -0.004) ( -0.179, -0.235, -0.003) ( 0.77, 1.35, 0.00) -185: vdw ( 46.065, -35.530, -23.708) ( 46.065, -35.529, -23.707) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 11.032, -8.892, 3.661) ( 11.029, -8.910, 3.700) ( 0.03, 0.21, 1.08) -185: bond (-43.220, 33.860, -7.922) (-43.203, 33.871, -7.894) ( 0.04, 0.03, 0.35) -185: angle ( 5.370, -2.751, -38.560) ( 5.378, -2.746, -38.548) ( 0.15, 0.17, 0.03) -185: torsion ( -1.231, -1.470, 0.029) ( -1.223, -1.457, 0.029) ( 0.66, 0.90, 0.00) -185: oop ( 0.244, 0.314, 0.008) ( 0.207, 0.266, 0.007) ( 0.90, 1.49, 0.00) -185: vdw ( 49.870, -38.844, 50.106) ( 49.870, -38.843, 50.106) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 35.040, -11.112, -7.538) ( 35.159, -10.971, -7.494) ( 0.34, 1.27, 0.58) -185: bond ( -3.115, 5.491, -146.885) ( -3.097, 5.502, -146.863) ( 0.59, 0.21, 0.01) -185: angle ( 28.451, -22.074, 68.116) ( 28.456, -22.071, 68.132) ( 0.02, 0.01, 0.02) -185: torsion ( 6.340, 7.205, -0.976) ( 6.347, 7.216, -0.976) ( 0.10, 0.15, 0.00) -185: oop ( -0.524, -0.680, -0.024) ( -0.436, -0.565, -0.020) ( 4.64, 7.85, 0.01) -185: vdw ( 3.888, -1.054, 72.231) ( 3.888, -1.054, 72.233) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( 26.429, 5.628, 15.362) ( 26.436, 5.634, 15.371) ( 0.03, 0.10, 0.06) -185: bond ( 14.560, -10.532, 14.887) ( 14.566, -10.528, 14.894) ( 0.04, 0.03, 0.04) -185: angle ( -8.953, 6.848, 13.594) ( -8.952, 6.849, 13.596) ( 0.01, 0.01, 0.02) -185: torsion ( 15.921, 21.527, -0.353) ( 15.923, 21.530, -0.353) ( 0.01, 0.02, 0.00) -185: oop ( 0.008, 0.010, -0.000) ( 0.006, 0.009, -0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.893, -12.226, -12.766) ( 4.893, -12.226, -12.766) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( -5.528, 11.974, -8.448) ( -5.523, 11.977, -8.440) ( 0.09, 0.02, 0.10) -185: bond (-11.891, 9.551, -11.628) (-11.885, 9.555, -11.622) ( 0.05, 0.04, 0.05) -185: angle ( -4.069, 3.054, 6.669) ( -4.068, 3.055, 6.672) ( 0.02, 0.02, 0.04) -185: torsion ( 3.575, 4.553, 0.087) ( 3.577, 4.556, 0.087) ( 0.05, 0.07, 0.00) -185: oop ( 0.025, 0.032, 0.001) ( 0.021, 0.026, 0.001) ( 0.01, 0.02, 0.00) -185: vdw ( 6.832, -5.216, -3.577) ( 6.832, -5.216, -3.577) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( -4.119, 18.843, 76.496) ( -4.146, 18.806, 76.506) ( 0.66, 0.19, 0.01) -185: bond ( -3.906, 1.114, 49.703) ( -3.906, 1.113, 49.715) ( 0.00, 0.01, 0.02) -185: angle (-35.531, 27.684, -3.411) (-35.530, 27.685, -3.411) ( 0.00, 0.00, 0.00) -185: torsion ( 10.449, 13.670, 0.515) ( 10.449, 13.671, 0.515) ( 0.01, 0.01, 0.00) -185: oop ( 0.184, 0.238, 0.009) ( 0.154, 0.199, 0.008) ( 0.55, 0.93, 0.00) -185: vdw ( 24.685, -23.863, 29.680) ( 24.686, -23.862, 29.681) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( -5.820, -7.368, 15.017) ( -5.823, -7.374, 15.032) ( 0.06, 0.08, 0.10) -185: bond ( -1.988, 1.341, 17.656) ( -1.988, 1.342, 17.671) ( 0.01, 0.01, 0.08) -185: angle ( 1.111, -0.844, 0.189) ( 1.113, -0.843, 0.189) ( 0.23, 0.12, 0.00) -185: torsion ( -5.653, -7.515, -0.065) ( -5.651, -7.512, -0.065) ( 0.03, 0.04, 0.00) -185: oop ( 0.049, 0.065, 0.001) ( 0.041, 0.054, 0.000) ( 0.04, 0.07, 0.00) -185: vdw ( 0.661, -0.415, -2.763) ( 0.661, -0.415, -2.763) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-12.539, 6.067, 5.303) (-12.546, 6.052, 5.309) ( 0.06, 0.25, 0.10) -185: bond (-12.860, 9.733, 6.528) (-12.852, 9.738, 6.530) ( 0.06, 0.05, 0.03) -185: angle ( 0.009, -0.020, 0.044) ( 0.009, -0.020, 0.047) ( 0.00, 0.00, 0.02) -185: torsion ( -1.782, -2.314, -0.057) ( -1.780, -2.311, -0.057) ( 0.10, 0.14, 0.00) -185: oop ( 0.107, 0.140, 0.002) ( 0.089, 0.116, 0.001) ( 0.19, 0.33, 0.00) -185: vdw ( 1.988, -1.472, -1.213) ( 1.988, -1.472, -1.212) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-21.475, -19.086, 14.442) (-21.268, -19.132, 14.340) ( 0.96, 0.24, 0.70) -185: bond (-28.227, -40.479, -24.358) (-28.218, -40.461, -24.351) ( 0.03, 0.05, 0.03) -185: angle ( -7.269, 20.713, -26.004) ( -7.269, 20.716, -25.999) ( 0.00, 0.02, 0.02) -185: torsion (-17.297, 5.979, 10.109) (-17.297, 5.979, 10.109) ( 0.00, 0.00, 0.00) -185: oop ( -0.893, 0.309, 0.519) ( -0.695, 0.241, 0.405) (17.64, 2.11, 5.95) -185: vdw ( 32.211, -5.608, 54.175) ( 32.211, -5.608, 54.176) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (191.674, 529.624, 17.656) (191.798, 529.618, 17.621) ( 0.07, 0.00, 0.20) -185: bond ( 58.236, 235.285, -11.641) ( 58.243, 235.306, -11.617) ( 0.01, 0.01, 0.20) -185: angle (117.848, 263.254, 51.661) (117.853, 263.265, 51.664) ( 0.00, 0.00, 0.01) -185: torsion ( 7.170, -2.214, -3.132) ( 7.171, -2.214, -3.132) ( 0.02, 0.01, 0.02) -185: oop ( -0.723, 0.249, 0.417) ( -0.612, 0.211, 0.354) ( 8.03, 0.96, 2.67) -185: vdw ( 9.142, 33.049, -19.649) ( 9.142, 33.050, -19.648) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (-95.864, -304.195, -16.249) (-95.834, -304.157, -16.216) ( 0.03, 0.01, 0.20) -185: bond ( -7.830, -283.974, 125.651) ( -7.811, -283.947, 125.671) ( 0.25, 0.01, 0.02) -185: angle (-63.048, -27.767, -86.024) (-63.038, -27.756, -86.013) ( 0.02, 0.04, 0.01) -185: torsion ( 2.136, -2.699, -6.132) ( 2.137, -2.699, -6.131) ( 0.06, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-27.123, 10.246, -49.744) (-27.122, 10.246, -49.743) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 (-19.068, 11.021, -38.923) (-19.063, 11.024, -38.912) ( 0.03, 0.03, 0.03) -185: bond (-21.019, -1.122, -37.942) (-21.016, -1.122, -37.932) ( 0.01, 0.02, 0.03) -185: angle ( 3.075, 12.287, -2.069) ( 3.076, 12.290, -2.068) ( 0.05, 0.03, 0.03) -185: torsion ( -1.170, 0.310, 0.639) ( -1.170, 0.310, 0.639) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.047, -0.454, 0.449) ( 0.047, -0.454, 0.449) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-16.760, 36.523, 29.211) (-16.755, 36.531, 29.218) ( 0.03, 0.02, 0.02) -185: bond (-19.545, 27.111, 25.058) (-19.543, 27.117, 25.063) ( 0.01, 0.02, 0.02) -185: angle ( 8.183, -3.579, 10.250) ( 8.185, -3.577, 10.252) ( 0.02, 0.06, 0.02) -185: torsion ( 3.176, 0.660, 1.763) ( 3.177, 0.660, 1.763) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.575, 12.331, -7.860) ( -8.574, 12.332, -7.860) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 ( 47.268, 16.793, -9.312) ( 47.281, 16.797, -9.309) ( 0.03, 0.03, 0.03) -185: bond ( 40.819, 12.299, -7.273) ( 40.832, 12.300, -7.273) ( 0.03, 0.01, 0.00) -185: angle ( 4.589, -6.863, 14.160) ( 4.589, -6.860, 14.162) ( 0.01, 0.04, 0.01) -185: torsion ( 0.016, 0.138, 0.323) ( 0.016, 0.138, 0.323) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.844, 11.218, -16.522) ( 1.844, 11.218, -16.521) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 26 # gradients -185: ok 27 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) -185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) -185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) -185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) -185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) -185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) -185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) -185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) -185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) -185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) -185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) -185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) -185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) -185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) -185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) -185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) -185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) -185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) -185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) -185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) -185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) -185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) -185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) -185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) -185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) -185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) -185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) -185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) -185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) -185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) -185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) -185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) -185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) -185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) -185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) -185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) -185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) -185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) -185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) -185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) -185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) -185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) -185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) -185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) -185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) -185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) -185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) -185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) -185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) -185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) -185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) -185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) -185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) -185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) -185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) -185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) -185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) -185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) -185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) -185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) -185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) -185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) -185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) -185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) -185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) -185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) -185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) -185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) -185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) -185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) -185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) -185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) -185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) -185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) -185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) -185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) -185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) -185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) -185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) -185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) -185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) -185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) -185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) -185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) -185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) -185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) -185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) -185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) -185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) -185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) -185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) -185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) -185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) -185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) -185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) -185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) -185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) -185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) -185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) -185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) -185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) -185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) -185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) -185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) -185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) -185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) -185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) -185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) -185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) -185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) -185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) -185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) -185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) -185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) -185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) -185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) -185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) -185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) -185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) -185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) -185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) -185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) -185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) -185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) -185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) -185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) -185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) -185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) -185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) -185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) -185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) -185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) -185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) -185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) -185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) -185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) -185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) -185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) -185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) +181: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) +181: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) +181: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) +181: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) +181: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) +181: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) +181: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) +181: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) +181: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) +181: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) +181: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) +181: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) +181: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) +181: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) +181: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) +181: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) +181: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) +181: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) +181: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) +181: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) +181: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) +181: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) +181: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) +181: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) +181: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) +181: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) +181: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) +181: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) +181: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) +181: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) +181: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) 192: # Testing iterators... 192: ok 1 192: ok 2 @@ -65066,96 +59235,6 @@ 192: ok 595 192: ok 596 192: ok 597 -183: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) -183: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) -183: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) -183: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) -183: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) -183: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) -183: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 53 ( 13.213, -8.643, 4.216) ( 13.227, -8.641, 4.183) ( 0.11, 0.02, 0.79) -183: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) -183: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) -183: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) -183: torsion ( 0.654, -0.156, -1.664) ( 0.654, -0.156, -1.664) ( 0.00, 0.00, 0.01) -183: oop ( -0.122, 0.029, 0.309) ( -0.108, 0.026, 0.275) ( 0.16, 0.01, 1.04) -183: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) -183: electro ( 0.672, 1.344, -0.779) ( 0.672, 1.344, -0.779) ( 0.00, 0.00, 0.00) -183: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) -183: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) -183: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) -183: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) -183: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) -183: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) -183: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) -183: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) -183: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) -183: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) -183: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) -183: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) -185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) -185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) -185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) -185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) -185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) -185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) -185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) -185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) -185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) -185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) -185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) -185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) -185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) -185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) -185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) -185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) -185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) -185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) -185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) -185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) -185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) -185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) -185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) -185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) -185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) -185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) -185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) -185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) -185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) 192: ok 598 192: ok 599 192: ok 600 @@ -65718,54 +59797,6 @@ 192: ok 1157 192: ok 1158 192: ok 1159 -185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) -185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) -185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 28 # gradients -185: ok 29 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-163.075, -474.890, -57.206) (-163.047, -474.859, -57.180) ( 0.02, 0.01, 0.04) -185: bond ( 10.155, 19.969, 0.323) ( 10.175, 19.991, 0.338) ( 0.19, 0.11, 0.49) -185: angle (-166.513, -477.310, -56.180) (-166.506, -477.302, -56.172) ( 0.00, 0.00, 0.01) -185: torsion ( 7.010, -4.799, 10.158) ( 7.011, -4.798, 10.160) ( 0.02, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-13.727, -12.750, -11.507) (-13.727, -12.750, -11.507) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-185.923, 62.793, 314.602) (-185.888, 62.822, 314.635) ( 0.02, 0.05, 0.01) -185: bond ( 28.291, -13.551, 9.130) ( 28.313, -13.535, 9.151) ( 0.08, 0.11, 0.23) -185: angle (-187.741, 52.878, 312.514) (-187.730, 52.889, 312.523) ( 0.01, 0.02, 0.00) -185: torsion (-17.771, 15.168, -1.323) (-17.770, 15.170, -1.320) ( 0.01, 0.02, 0.21) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.702, 8.298, -5.719) ( -8.702, 8.298, -5.719) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (145.042, 279.559, -217.864) (145.366, 274.911, -220.980) ( 0.22, 1.66, 1.43) -185: bond (-10.523, -16.759, 19.236) (-10.498, -16.741, 19.252) ( 0.24, 0.11, 0.08) -185: angle (141.977, 95.083, -322.895) (141.986, 95.092, -322.885) ( 0.01, 0.01, 0.00) -185: torsion ( 12.311, 190.496, 93.133) ( 12.311, 190.498, 93.135) ( 0.00, 0.00, 0.00) -185: oop ( -1.275, 9.366, 7.168) ( -0.986, 4.689, 4.023) (22.68, 49.94, 43.87) -185: vdw ( 2.553, 1.373, -14.505) ( 2.553, 1.373, -14.505) ( 0.01, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-11.121, 280.261, 332.746) (-11.095, 280.289, 332.776) ( 0.24, 0.01, 0.01) -185: bond ( 3.052, -16.442, -9.180) ( 3.067, -16.423, -9.158) ( 0.51, 0.11, 0.24) -185: angle (-10.957, 275.042, 333.586) (-10.947, 275.050, 333.593) ( 0.08, 0.00, 0.00) -185: torsion ( 2.849, 6.311, -2.954) ( 2.851, 6.313, -2.954) ( 0.06, 0.03, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.066, 15.350, 11.294) ( -6.066, 15.350, 11.295) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-407.180, -1026.420, -543.624) (-403.176, -1014.002, -526.936) ( 0.98, 1.21, 3.07) -185: bond ( 44.303, -89.317, -58.711) ( 44.329, -89.299, -58.699) ( 0.06, 0.02, 0.02) -185: angle (-180.234, -528.382, 114.838) (-180.225, -528.371, 114.849) ( 0.01, 0.00, 0.01) -185: torsion (-216.277, -471.062, -553.300) (-216.275, -471.062, -553.302) ( 0.00, 0.00, 0.00) -185: oop ( -9.806, -26.602, -41.203) ( -5.841, -14.216, -24.535) (40.44, 46.56, 40.45) -185: vdw (-45.164, 88.944, -5.248) (-45.164, 88.946, -5.248) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19) -185: bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01) 192: ok 1160 192: ok 1161 192: ok 1162 @@ -65950,52 +59981,7 @@ 192: ok 1341 192: ok 1342 192: 1..1342 -190/229 Test #192: test_iterators_1 ................. Passed 0.63 sec -185: angle (281.089, 416.870, -172.124) (281.096, 416.881, -172.117) ( 0.00, 0.00, 0.00) -185: torsion (240.406, 261.628, 254.450) (240.408, 261.630, 254.450) ( 0.00, 0.00, 0.00) -185: oop ( 14.615, 15.383, 18.011) ( 9.750, 9.378, 12.564) (33.29, 39.04, 30.25) -185: vdw ( 53.537, 61.395, -53.026) ( 53.537, 61.396, -53.025) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-662.354, -111.205, 141.994) (-657.360, -112.857, 138.909) ( 0.75, 1.49, 2.17) -185: bond (-168.069, -26.034, 8.805) (-168.042, -26.012, 8.811) ( 0.02, 0.09, 0.07) -185: angle (-336.147, -93.011, 9.328) (-336.136, -93.002, 9.334) ( 0.00, 0.01, 0.07) -185: torsion (-252.846, -13.122, 139.543) (-252.846, -13.121, 139.537) ( 0.00, 0.01, 0.00) -185: oop (-15.508, 5.435, 12.366) (-10.554, 3.749, 9.275) (31.95, 31.02, 25.00) -185: vdw (110.216, 15.528, -28.048) (110.219, 15.529, -28.048) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (250.136, -518.519, 549.490) (247.415, -515.289, 546.478) ( 1.09, 0.62, 0.55) -185: bond ( 1.458, 71.116, 68.487) ( 1.475, 71.143, 68.499) ( 1.21, 0.04, 0.02) -185: angle (154.409, -485.366, 569.972) (154.424, -485.348, 569.983) ( 0.01, 0.00, 0.00) -185: torsion ( 34.783, -7.281, -106.662) ( 34.783, -7.282, -106.665) ( 0.00, 0.01, 0.00) -185: oop ( 10.990, -10.864, 8.861) ( 8.236, -7.681, 5.829) (25.06, 29.30, 34.22) -185: vdw ( 48.496, -86.123, 8.832) ( 48.497, -86.121, 8.832) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (439.497, 441.908, -1179.811) (434.517, 434.975, -1176.814) ( 1.13, 1.57, 0.25) -185: bond ( 61.002, 37.800, -126.985) ( 61.019, 37.811, -126.957) ( 0.03, 0.03, 0.02) -185: angle (488.272, 508.141, -851.857) (488.299, 508.158, -851.826) ( 0.01, 0.00, 0.00) -185: torsion (-69.212, -104.841, -271.849) (-69.215, -104.847, -271.852) ( 0.00, 0.01, 0.00) -185: oop ( 11.805, 20.515, -8.930) ( 6.784, 13.558, -5.990) (42.54, 33.91, 32.92) -185: vdw (-52.371, -19.707, 79.811) (-52.370, -19.705, 79.812) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-310.545, -438.789, 1524.655) (-310.723, -442.223, 1511.710) ( 0.06, 0.78, 0.85) -185: bond ( 70.628, 28.998, 6.944) ( 70.646, 29.024, 6.955) ( 0.03, 0.09, 0.16) -185: angle (-393.833, -564.110, 1041.613) (-393.811, -564.068, 1041.665) ( 0.01, 0.01, 0.01) -185: torsion (107.997, 97.872, 391.223) (107.999, 97.871, 391.223) ( 0.00, 0.00, 0.00) -185: oop ( 1.581, 10.950, 33.987) ( 1.357, 7.451, 20.979) (14.16, 31.96, 38.27) -185: vdw (-96.918, -12.500, 50.888) (-96.915, -12.500, 50.888) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (425.491, 106.564, -171.779) (386.458, 106.281, -139.633) ( 9.17, 0.27, 18.71) -185: bond ( -9.197, 36.479, 4.844) ( -9.178, 36.501, 4.864) ( 0.21, 0.06, 0.39) -185: angle (256.003, 82.383, -340.147) (256.014, 82.397, -340.136) ( 0.00, 0.02, 0.00) -185: torsion (109.631, 15.471, 237.942) (109.634, 15.472, 237.944) ( 0.00, 0.01, 0.00) -185: oop ( 63.741, -19.452, -68.052) ( 24.674, -19.772, -35.939) (61.29, 1.65, 47.19) -185: vdw ( 5.314, -8.316, -6.366) ( 5.314, -8.316, -6.366) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (149.932, -39.572, -344.415) (149.960, -39.544, -344.384) ( 0.02, 0.07, 0.01) -185: bond ( -4.442, 1.405, 6.036) ( -4.425, 1.422, 6.058) ( 0.40, 1.19, 0.36) -185: angle (150.728, -38.064, -341.656) (150.736, -38.055, -341.647) ( 0.01, 0.02, 0.00) -185: torsion ( 2.661, 10.075, -1.921) ( 2.662, 10.077, -1.921) ( 0.05, 0.02, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +187/229 Test #192: test_iterators_1 ................. Passed 1.59 sec test 193 Start 193: test_logp_psa_1 @@ -66005,598 +59991,6 @@ 193: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 193: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 193: Test timeout computed to be: 1500 -185: vdw ( 0.986, -12.988, -6.874) ( 0.986, -12.988, -6.874) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-71.366, -3248.159, 6275.535) ( 18.746, -3255.267, 6213.962) (126.27, 0.22, 0.98) -185: bond (-24.751, -1.393, -11.881) (-24.732, -1.375, -11.844) ( 0.08, 1.31, 0.31) -185: angle ( 96.308, -3293.527, 6182.157) ( 96.347, -3293.377, 6182.697) ( 0.04, 0.00, 0.01) -185: torsion ( 35.429, -20.000, -40.923) ( 35.428, -19.999, -40.925) ( 0.00, 0.00, 0.01) -185: oop (-188.460, 78.650, 129.944) (-98.405, 71.374, 67.796) (47.78, 9.25, 47.83) -185: vdw ( 10.107, -11.890, 16.238) ( 10.108, -11.890, 16.238) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-2429.877, -941.912, -3598.395) (-2440.493, -931.780, -3592.480) ( 0.44, 1.08, 0.16) -185: bond ( 5.843, 7.534, -6.324) ( 5.851, 7.567, -6.314) ( 0.13, 0.44, 0.16) -185: angle (-2494.865, -915.953, -3613.099) (-2494.774, -915.935, -3612.911) ( 0.00, 0.00, 0.01) -185: torsion ( 12.549, 10.708, 27.711) ( 12.517, 10.708, 27.682) ( 0.25, 0.00, 0.10) -185: oop ( 38.865, -36.829, -21.148) ( 28.182, -26.749, -15.402) (27.49, 27.37, 27.17) -185: vdw ( 7.730, -7.371, 14.464) ( 7.730, -7.371, 14.465) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (2275.150, 4110.172, -2528.710) (2235.661, 4108.150, -2502.586) ( 1.74, 0.05, 1.03) -185: bond ( -0.918, -0.369, -1.437) ( -0.909, -0.368, -1.414) ( 0.86, 0.06, 1.58) -185: angle (2212.532, 4119.830, -2494.022) (2212.617, 4120.053, -2493.951) ( 0.00, 0.01, 0.00) -185: torsion (-23.370, 9.163, 12.638) (-23.369, 9.163, 12.639) ( 0.00, 0.00, 0.00) -185: oop ( 82.164, -23.441, -46.720) ( 42.580, -25.687, -20.690) (48.18, 9.58, 55.71) -185: vdw ( 4.741, 4.990, 0.830) ( 4.742, 4.990, 0.830) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 29.563, 159.802, -18.007) ( 29.576, 159.805, -18.005) ( 0.05, 0.00, 0.01) -185: bond ( 9.037, -1.524, -0.203) ( 9.050, -1.524, -0.203) ( 0.15, 0.03, 0.00) -185: angle ( 28.049, 169.417, -21.211) ( 28.049, 169.420, -21.210) ( 0.00, 0.00, 0.01) -185: torsion ( 0.210, 0.398, 6.373) ( 0.210, 0.398, 6.374) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.733, -8.489, -2.966) ( -7.733, -8.489, -2.966) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (110.511, 89.033, -82.861) (110.514, 89.041, -82.852) ( 0.00, 0.01, 0.01) -185: bond ( 0.003, 1.672, 1.773) ( 0.003, 1.679, 1.780) ( 0.00, 0.39, 0.41) -185: angle (113.837, 88.441, -83.579) (113.839, 88.441, -83.577) ( 0.00, 0.00, 0.00) -185: torsion ( -2.557, 1.919, -1.806) ( -2.557, 1.919, -1.805) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.771, -2.999, 0.751) ( -0.771, -2.998, 0.751) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (164.360, 93.375, 89.660) (164.363, 93.382, 89.669) ( 0.00, 0.01, 0.01) -185: bond ( 0.190, 3.711, -4.053) ( 0.190, 3.718, -4.045) ( 0.00, 0.17, 0.19) -185: angle (165.611, 99.178, 98.925) (165.613, 99.178, 98.927) ( 0.00, 0.00, 0.00) -185: torsion ( 3.499, -3.086, -2.672) ( 3.499, -3.086, -2.672) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.940, -6.429, -2.540) ( -4.939, -6.429, -2.540) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 23.106, 96.329, 38.306) ( 23.112, 96.336, 38.316) ( 0.02, 0.01, 0.03) -185: bond ( 3.354, -4.340, 8.483) ( 3.355, -4.337, 8.493) ( 0.05, 0.06, 0.12) -185: angle ( 24.599, 88.887, 35.672) ( 24.602, 88.890, 35.672) ( 0.01, 0.00, 0.00) -185: torsion ( 9.356, -0.208, -3.802) ( 9.357, -0.207, -3.802) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-14.202, 11.990, -2.047) (-14.202, 11.990, -2.047) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (106.847, 7.352, -6.537) (106.852, 7.358, -6.526) ( 0.00, 0.08, 0.17) -185: bond ( 0.265, 10.534, 16.212) ( 0.265, 10.538, 16.222) ( 0.00, 0.04, 0.06) -185: angle (116.143, 9.693, -8.196) (116.147, 9.694, -8.196) ( 0.00, 0.01, 0.01) -185: torsion (-14.500, -13.124, 8.762) (-14.500, -13.123, 8.762) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.940, 0.249, -23.314) ( 4.940, 0.249, -23.314) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-53.936, 9.882, -76.119) (-53.930, 9.894, -76.116) ( 0.01, 0.13, 0.00) -185: bond ( -3.527, -8.677, 1.493) ( -3.525, -8.666, 1.493) ( 0.06, 0.13, 0.03) -185: angle (-62.327, 13.662, -67.852) (-62.324, 13.663, -67.850) ( 0.00, 0.00, 0.00) -185: torsion ( 9.678, -4.462, -3.046) ( 9.678, -4.462, -3.046) ( 0.00, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.240, 9.359, -6.714) ( 2.241, 9.359, -6.713) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-78.890, -72.710, -158.807) (-78.878, -72.707, -158.804) ( 0.02, 0.00, 0.00) -185: bond ( 3.533, -1.023, -1.278) ( 3.545, -1.022, -1.276) ( 0.32, 0.09, 0.12) -185: angle (-82.209, -82.772, -162.066) (-82.208, -82.771, -162.064) ( 0.00, 0.00, 0.00) -185: torsion ( 0.249, 2.761, -1.520) ( 0.249, 2.761, -1.519) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.463, 8.324, 6.056) ( -0.463, 8.325, 6.056) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 54.476, -88.167, -69.420) ( 54.480, -88.162, -69.409) ( 0.01, 0.01, 0.02) -185: bond ( -3.009, 4.808, -9.022) ( -3.008, 4.811, -9.012) ( 0.04, 0.06, 0.11) -185: angle ( 60.074, -98.874, -72.827) ( 60.076, -98.872, -72.827) ( 0.00, 0.00, 0.00) -185: torsion ( -1.594, -0.810, 0.099) ( -1.594, -0.810, 0.099) ( 0.03, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.995, 6.710, 12.331) ( -0.995, 6.710, 12.331) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 78.432, -9.054, -127.914) ( 78.437, -9.043, -127.911) ( 0.01, 0.13, 0.00) -185: bond ( 0.761, 1.681, 0.278) ( 0.763, 1.693, 0.278) ( 0.17, 0.67, 0.01) -185: angle ( 80.775, -14.566, -132.840) ( 80.777, -14.566, -132.837) ( 0.00, 0.00, 0.00) -185: torsion ( 0.481, -0.260, 0.258) ( 0.482, -0.259, 0.258) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.585, 4.090, 4.389) ( -3.585, 4.090, 4.389) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 (-51.535, 44.398, 45.791) (-51.131, 44.805, 46.918) ( 0.78, 0.92, 2.46) -185: bond ( -5.493, -9.604, 5.333) ( -5.490, -9.595, 5.336) ( 0.06, 0.10, 0.05) -185: angle (-27.870, 8.136, -14.040) (-27.867, 8.137, -14.040) ( 0.01, 0.01, 0.00) -185: torsion (-20.060, 46.688, 63.308) (-20.060, 46.688, 63.309) ( 0.00, 0.00, 0.00) -185: oop ( -2.278, -2.485, -6.811) ( -1.880, -2.088, -5.689) (17.47, 15.96, 16.48) -185: vdw ( 4.166, 1.663, -1.999) ( 4.167, 1.663, -1.999) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (139.004, -88.908, -249.742) (137.065, -87.642, -246.362) ( 1.39, 1.42, 1.35) -185: bond ( -4.791, -1.212, -2.309) ( -4.779, -1.211, -2.306) ( 0.24, 0.06, 0.12) -185: angle ( -5.602, -26.885, 25.728) ( -5.602, -26.882, 25.729) ( 0.00, 0.01, 0.00) -185: torsion (141.462, -55.192, -264.132) (141.462, -55.192, -264.135) ( 0.00, 0.00, 0.00) -185: oop ( 5.926, -3.391, -10.499) ( 3.975, -2.129, -7.119) (32.92, 37.22, 32.19) -185: vdw ( 2.008, -2.228, 1.470) ( 2.008, -2.228, 1.470) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-100.572, -46.189, 20.393) (-97.540, -41.908, 19.841) ( 3.01, 9.27, 2.70) -185: bond ( -2.799, 0.425, -11.770) ( -2.798, 0.426, -11.755) ( 0.03, 0.00, 0.12) -185: angle (-15.348, 37.830, 5.022) (-15.346, 37.831, 5.022) ( 0.01, 0.00, 0.00) -185: torsion (-75.920, -74.809, 15.364) (-75.922, -74.812, 15.364) ( 0.00, 0.00, 0.00) -185: oop ( -7.652, -11.933, 1.389) ( -4.622, -7.649, 0.823) (39.60, 35.90, 40.75) -185: vdw ( 1.147, 2.297, 10.387) ( 1.147, 2.297, 10.387) ( 0.02, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-336.241, 574.483, -339.541) (-334.757, 575.588, -337.085) ( 0.44, 0.19, 0.72) -185: bond ( 3.945, 0.719, -2.690) ( 3.955, 0.720, -2.685) ( 0.25, 0.03, 0.17) -185: angle (-310.864, 492.121, -326.047) (-310.851, 492.147, -326.037) ( 0.00, 0.01, 0.00) -185: torsion (-22.615, 92.362, -8.563) (-22.615, 92.362, -8.562) ( 0.00, 0.00, 0.01) -185: oop ( -4.712, -5.306, -8.363) ( -3.252, -4.227, -5.923) (30.98, 20.34, 29.17) -185: vdw ( -1.995, -5.414, 6.122) ( -1.995, -5.413, 6.122) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 (-15.151, 2.263, 81.298) (-15.139, 2.270, 81.302) ( 0.08, 0.34, 0.00) -185: bond ( 19.096, 11.184, 2.759) ( 19.107, 11.188, 2.759) ( 0.05, 0.03, 0.01) -185: angle (-18.411, 8.591, 92.628) (-18.410, 8.594, 92.630) ( 0.01, 0.03, 0.00) -185: torsion ( -8.884, 12.396, 11.251) ( -8.884, 12.397, 11.251) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.952, -29.909, -25.340) ( -6.952, -29.908, -25.339) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-41.569, -30.088, 123.256) (-41.566, -30.074, 123.259) ( 0.01, 0.05, 0.00) -185: bond ( -0.641, 4.990, 0.937) ( -0.641, 5.004, 0.937) ( 0.02, 0.26, 0.05) -185: angle (-51.949, -30.836, 129.092) (-51.947, -30.835, 129.094) ( 0.00, 0.00, 0.00) -185: torsion ( 7.939, 0.218, 4.263) ( 7.940, 0.218, 4.263) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.082, -4.461, -11.036) ( 3.082, -4.461, -11.036) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-92.387, 60.898, 62.401) (-92.381, 60.901, 62.412) ( 0.01, 0.01, 0.02) -185: bond ( 2.122, -1.132, 4.187) ( 2.125, -1.131, 4.197) ( 0.13, 0.07, 0.25) -185: angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00) -185: torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00) -185: bond ( -3.614, -1.283, 0.787) ( -3.602, -1.282, 0.788) ( 0.33, 0.12, 0.05) -185: angle ( 2.595, 69.724, 125.283) ( 2.595, 69.726, 125.285) ( 0.01, 0.00, 0.00) -185: torsion ( -1.096, 2.248, -1.352) ( -1.096, 2.249, -1.352) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.071, -0.730, -7.481) ( 4.071, -0.730, -7.481) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 ( 55.911, -53.509, -77.574) ( 55.901, -53.490, -77.584) ( 0.02, 0.04, 0.01) -185: bond ( 2.467, 6.482, -2.894) ( 2.470, 6.500, -2.890) ( 0.11, 0.29, 0.13) -185: angle ( 68.061, -54.217, -63.765) ( 68.059, -54.217, -63.767) ( 0.00, 0.00, 0.00) -185: torsion (-10.559, -0.725, -10.654) (-10.569, -0.725, -10.664) ( 0.10, 0.00, 0.10) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.059, -5.049, -0.262) ( -4.059, -5.049, -0.262) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 30 # gradients -185: ok 31 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 ( 76.598, -137.678, -29.141) ( 76.810, -137.346, -29.823) ( 0.28, 0.24, 2.34) -185: bond ( 90.698, 4.504, 26.887) ( 90.717, 4.522, 26.905) ( 0.02, 0.40, 0.07) -185: angle ( 1.623, -114.544, -45.076) ( 1.632, -114.533, -45.068) ( 0.56, 0.01, 0.02) -185: torsion ( -0.161, 1.696, 0.297) ( -0.162, 1.695, 0.296) ( 0.00, 0.09, 0.02) -185: oop ( -1.255, -2.021, 4.821) ( -1.071, -1.717, 4.113) (14.66, 15.01, 14.68) -185: vdw (-14.307, -27.313, -16.070) (-14.307, -27.312, -16.070) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-152.928, 235.846, 12.867) (-153.710, 234.463, 16.343) ( 0.51, 0.59, 27.02) -185: bond ( 18.688, 120.062, 50.687) ( 18.719, 120.102, 50.695) ( 0.16, 0.03, 0.02) -185: angle (-160.218, 103.423, 16.382) (-160.193, 103.435, 16.386) ( 0.02, 0.01, 0.03) -185: torsion ( 5.513, 10.248, -27.387) ( 5.513, 10.248, -27.383) ( 0.00, 0.00, 0.01) -185: oop ( 4.728, 8.056, -19.476) ( 3.891, 6.620, -16.015) (17.71, 17.82, 17.77) -185: vdw (-21.640, -5.943, -7.340) (-21.639, -5.943, -7.340) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-20.273, -42.385, 1.840) (-20.269, -42.372, 1.841) ( 0.02, 0.03, 0.07) -185: bond (-14.015, -41.334, 3.370) (-14.014, -41.322, 3.369) ( 0.01, 0.03, 0.00) -185: angle ( 3.142, -1.541, -5.821) ( 3.144, -1.541, -5.819) ( 0.08, 0.02, 0.04) -185: torsion ( -1.299, 0.808, 4.512) ( -1.299, 0.808, 4.511) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.100, -0.318, -0.220) ( -8.100, -0.318, -0.220) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-39.832, 20.635, 23.062) (-39.825, 20.640, 23.068) ( 0.02, 0.03, 0.03) -185: bond (-24.926, 24.974, 25.987) (-24.922, 24.978, 25.992) ( 0.02, 0.02, 0.02) -185: angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03) -185: torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03) -185: bond ( -4.168, 14.030, -42.962) ( -4.168, 14.031, -42.950) ( 0.00, 0.01, 0.03) -185: angle ( -2.135, -0.984, -0.114) ( -2.132, -0.982, -0.114) ( 0.13, 0.17, 0.00) -185: torsion ( 0.677, -4.782, -1.628) ( 0.677, -4.782, -1.628) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.689, 0.115, -1.355) ( -1.689, 0.115, -1.355) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 4.958, 25.627, 23.772) ( 5.299, 26.233, 22.406) ( 6.88, 2.36, 5.74) -185: bond (-21.244, 25.105, 5.717) (-21.230, 25.124, 5.718) ( 0.06, 0.08, 0.02) -185: angle ( 48.589, 35.818, 23.035) ( 48.594, 35.820, 23.036) ( 0.01, 0.01, 0.01) -185: torsion ( 0.668, 0.795, -1.016) ( 0.668, 0.796, -1.015) ( 0.00, 0.01, 0.08) -185: oop ( -1.540, -2.789, 6.534) ( -1.219, -2.206, 5.165) (20.84, 20.91, 20.95) -185: vdw (-21.515, -33.302, -10.497) (-21.514, -33.301, -10.497) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (334.388, -338.993, 147.058) (335.030, -337.932, 144.745) ( 0.19, 0.31, 1.57) -185: bond (245.959, -148.392, 15.324) (245.992, -148.360, 15.334) ( 0.01, 0.02, 0.06) -185: angle (112.192, -138.270, -14.395) (112.209, -138.258, -14.391) ( 0.02, 0.01, 0.03) -185: torsion (-32.536, -52.538, 128.814) (-32.536, -52.537, 128.821) ( 0.00, 0.00, 0.01) -185: oop ( -3.401, -6.088, 13.818) ( -2.811, -5.072, 11.483) (17.33, 16.68, 16.89) -185: vdw ( 12.174, 6.296, 3.499) ( 12.175, 6.296, 3.499) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( -8.811, 126.417, -29.683) ( -8.901, 126.178, -29.189) ( 1.03, 0.19, 1.66) -185: bond (-53.853, 48.848, 13.498) (-53.841, 48.858, 13.499) ( 0.02, 0.02, 0.00) -185: angle ( 9.070, 9.509, 1.761) ( 9.073, 9.511, 1.763) ( 0.03, 0.02, 0.07) -185: torsion ( 11.812, 29.617, -60.086) ( 11.812, 29.617, -60.084) ( 0.00, 0.00, 0.00) -185: oop ( 0.707, 1.694, -3.314) ( 0.601, 1.442, -2.824) ( 7.48, 14.87, 14.78) -185: vdw ( 23.453, 36.748, 18.458) ( 23.454, 36.749, 18.458) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-1129.448, 408.109, 803.258) (-1125.406, 411.794, 805.177) ( 0.36, 0.90, 0.24) -185: bond (-103.997, -219.107, -21.476) (-103.967, -219.084, -21.459) ( 0.03, 0.01, 0.08) -185: angle (-985.550, 675.773, 895.974) (-985.487, 675.798, 896.010) ( 0.01, 0.00, 0.00) -185: torsion (-26.441, -47.964, -67.461) (-26.439, -47.965, -67.460) ( 0.01, 0.00, 0.00) -185: oop (-14.976, -16.611, -10.251) (-11.030, -12.972, -8.386) (26.35, 21.91, 18.19) -185: vdw ( 1.516, 16.018, 6.470) ( 1.516, 16.018, 6.470) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 8.029, -76.726, 190.394) ( 9.000, -73.463, 192.664) (12.09, 4.25, 1.19) -185: bond ( 15.804, -6.508, 213.853) ( 15.823, -6.489, 213.880) ( 0.12, 0.29, 0.01) -185: angle ( 9.137, -63.701, 54.991) ( 9.152, -63.687, 55.003) ( 0.17, 0.02, 0.02) -185: torsion (-28.028, -14.619, -75.931) (-28.027, -14.619, -75.931) ( 0.00, 0.00, 0.00) -185: oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56) -185: vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21) -185: bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13) -185: angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01) -185: torsion ( 63.501, 230.066, -53.972) ( 63.502, 230.066, -53.971) ( 0.00, 0.00, 0.00) -185: oop ( -7.658, 9.010, 0.631) ( -7.513, -0.311, -1.864) ( 1.89, 103.45, 157.50) -185: vdw ( -5.862, 7.006, 3.579) ( -5.862, 7.006, 3.579) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-25.017, -39.696, -27.520) (-25.013, -39.690, -27.509) ( 0.02, 0.01, 0.04) -185: bond ( -6.707, -23.865, -40.222) ( -6.707, -23.862, -40.212) ( 0.00, 0.01, 0.02) -185: angle (-28.615, -11.370, 11.517) (-28.612, -11.367, 11.518) ( 0.01, 0.02, 0.01) -185: torsion ( -9.304, -13.104, 9.328) ( -9.303, -13.104, 9.328) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 19.609, 8.643, -8.142) ( 19.610, 8.643, -8.142) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 14.290, -30.906, 7.031) ( 14.305, -30.891, 7.038) ( 0.10, 0.05, 0.10) -185: bond ( 22.217, -114.854, 49.575) ( 22.229, -114.844, 49.577) ( 0.05, 0.01, 0.01) -185: angle (-20.686, 71.228, -58.832) (-20.684, 71.233, -58.828) ( 0.01, 0.01, 0.01) -185: torsion ( 13.827, 0.411, 30.482) ( 13.827, 0.411, 30.482) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.068, 12.309, -14.194) ( -1.067, 12.309, -14.194) ( 0.06, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (450.743, 515.255, -2323.120) (436.192, 499.530, -2328.636) ( 3.23, 3.05, 0.24) -185: bond ( 50.241, 79.598, -257.048) ( 50.261, 79.608, -256.999) ( 0.04, 0.01, 0.02) -185: angle (369.051, 422.919, -2133.459) (369.088, 422.948, -2133.288) ( 0.01, 0.01, 0.01) -185: torsion ( 28.006, -43.443, 37.340) ( 28.009, -43.441, 37.342) ( 0.01, 0.00, 0.00) -185: oop ( 50.745, 61.195, 23.986) ( 36.133, 45.430, 18.249) (28.80, 25.76, 23.92) -185: vdw (-47.301, -5.015, 6.060) (-47.300, -5.015, 6.061) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 51.105, 27.669, 35.997) ( 51.110, 27.681, 36.000) ( 0.01, 0.05, 0.01) -185: bond ( 1.170, 30.496, 9.172) ( 1.170, 30.509, 9.173) ( 0.01, 0.04, 0.01) -185: angle ( 49.658, -2.031, 0.416) ( 49.663, -2.031, 0.418) ( 0.01, 0.01, 0.09) -185: torsion ( 2.337, -6.343, 20.800) ( 2.338, -6.343, 20.800) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.061, 5.547, 5.609) ( -2.060, 5.547, 5.609) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 17.575, 15.812, 76.004) ( 27.725, 27.937, 79.728) (57.75, 76.69, 4.90) -185: bond (-11.511, -7.156, 55.081) (-11.510, -7.156, 55.112) ( 0.01, 0.00, 0.06) -185: angle ( 72.532, 34.099, 19.577) ( 72.536, 34.101, 19.577) ( 0.01, 0.01, 0.00) -185: torsion ( -1.053, 22.384, 2.687) ( -1.052, 22.384, 2.687) ( 0.08, 0.00, 0.00) -185: oop (-25.920, -32.157, -9.588) (-15.777, -20.034, -5.896) (39.13, 37.70, 38.51) -185: vdw (-16.473, -1.358, 8.248) (-16.473, -1.358, 8.248) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05) -185: bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09) -185: angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04) -185: torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-116.990, -319.865, -110.155) (-116.611, -313.758, -110.031) ( 0.32, 1.91, 0.11) -185: bond (-13.024, -77.021, -88.008) (-12.998, -77.001, -87.986) ( 0.20, 0.03, 0.02) -185: angle (-117.161, -96.461, -91.911) (-117.145, -96.444, -91.894) ( 0.01, 0.02, 0.02) -185: torsion ( 15.485, -125.268, 65.785) ( 15.484, -125.267, 65.785) ( 0.00, 0.00, 0.00) -185: oop ( -3.885, -13.509, 2.412) ( -3.548, -7.439, 2.497) ( 8.67, 44.93, 3.51) -185: vdw ( 1.595, -7.606, 1.567) ( 1.595, -7.606, 1.567) ( 0.04, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 3.054, -23.873, 4.399) ( 3.084, -23.844, 4.428) ( 0.96, 0.12, 0.68) -185: bond (-38.663, 58.600, 73.249) (-38.645, 58.618, 73.268) ( 0.05, 0.03, 0.03) -185: angle ( 39.290, -91.035, -16.476) ( 39.300, -91.026, -16.467) ( 0.02, 0.01, 0.06) -185: torsion (-13.830, 1.214, -8.197) (-13.828, 1.216, -8.196) ( 0.01, 0.09, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 16.257, 7.348, -44.177) ( 16.257, 7.348, -44.176) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 24.770, -40.809, 19.275) ( 24.799, -40.780, 19.305) ( 0.12, 0.07, 0.15) -185: bond (-65.790, -42.791, -42.397) (-65.771, -42.772, -42.379) ( 0.03, 0.04, 0.04) -185: angle ( 59.888, 6.868, 55.833) ( 59.898, 6.877, 55.842) ( 0.02, 0.13, 0.02) -185: torsion ( 14.868, -26.408, 5.091) ( 14.869, -26.407, 5.093) ( 0.00, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 15.803, 21.522, 0.748) ( 15.803, 21.523, 0.748) ( 0.00, 0.00, 0.02) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (175.072, 307.178, 222.264) (171.760, 306.584, 225.028) ( 1.89, 0.19, 1.24) -185: bond (-18.691, 91.685, -4.967) (-18.677, 91.723, -4.945) ( 0.08, 0.04, 0.46) -185: angle (177.843, 227.696, 192.642) (177.853, 227.714, 192.653) ( 0.01, 0.01, 0.01) -185: torsion ( 15.791, 8.817, 10.030) ( 15.789, 8.817, 10.029) ( 0.01, 0.00, 0.01) -185: oop ( 18.033, 3.483, -15.083) ( 14.697, 2.832, -12.352) (18.50, 18.67, 18.10) -185: vdw (-17.903, -24.503, 39.642) (-17.902, -24.502, 39.643) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 1.947, 34.327, 35.635) ( 1.953, 34.333, 35.647) ( 0.28, 0.02, 0.03) -185: bond ( -1.983, 13.556, 23.274) ( -1.983, 13.560, 23.284) ( 0.00, 0.03, 0.04) -185: angle ( 23.714, 18.764, -8.910) ( 23.718, 18.767, -8.909) ( 0.02, 0.01, 0.01) -185: torsion (-41.237, -3.500, -1.473) (-41.237, -3.500, -1.473) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 21.453, 5.506, 22.745) ( 21.455, 5.507, 22.745) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-95.827, -365.974, -154.353) (-95.148, -365.799, -154.908) ( 0.71, 0.05, 0.36) -185: bond ( -0.397, -74.774, -11.245) ( -0.385, -74.751, -11.230) ( 0.50, 0.03, 0.13) -185: angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00) -185: torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03) -185: oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20) -185: vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03) -185: bond ( 24.111, -23.901, 16.691) ( 24.116, -23.896, 16.693) ( 0.02, 0.02, 0.02) -185: angle (-12.220, -17.328, -7.151) (-12.218, -17.326, -7.150) ( 0.01, 0.01, 0.02) -185: torsion ( -0.732, 0.033, 1.104) ( -0.732, 0.033, 1.104) ( 0.01, 0.00, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.729, 6.718, 5.998) ( 8.729, 6.718, 5.998) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 10.450, 21.570, -36.828) ( 10.456, 21.576, -36.821) ( 0.06, 0.03, 0.02) -185: bond ( 19.250, 20.288, -23.061) ( 19.254, 20.292, -23.056) ( 0.02, 0.02, 0.02) -185: angle (-17.588, -6.430, -20.346) (-17.587, -6.429, -20.345) ( 0.01, 0.02, 0.01) -185: torsion ( 0.083, -0.103, -0.020) ( 0.084, -0.103, -0.020) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.706, 7.816, 6.600) ( 8.706, 7.816, 6.600) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-28.753, 26.112, 20.990) (-28.749, 26.119, 20.998) ( 0.02, 0.03, 0.04) -185: bond (-13.126, 21.965, 25.899) (-13.124, 21.970, 25.906) ( 0.01, 0.02, 0.03) -185: angle (-26.990, -6.648, -8.036) (-26.987, -6.647, -8.035) ( 0.01, 0.02, 0.01) -185: torsion ( -0.164, 1.531, -1.382) ( -0.164, 1.531, -1.382) ( 0.00, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.526, 9.265, 4.509) ( 11.526, 9.265, 4.509) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( 20.537, -29.022, 23.780) ( 20.545, -29.015, 23.784) ( 0.04, 0.03, 0.02) -185: bond ( 24.834, -23.991, 13.351) ( 24.840, -23.986, 13.352) ( 0.02, 0.02, 0.01) -185: angle ( -6.292, 6.628, 23.610) ( -6.291, 6.629, 23.612) ( 0.02, 0.02, 0.01) -185: torsion ( -6.259, -5.825, 1.181) ( -6.259, -5.824, 1.181) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.254, -5.834, -14.362) ( 8.254, -5.834, -14.362) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-43.374, -6.951, -15.471) (-43.366, -6.946, -15.466) ( 0.02, 0.08, 0.03) -185: bond (-26.465, -20.050, -18.073) (-26.458, -20.046, -18.070) ( 0.03, 0.02, 0.02) -185: angle (-22.465, 13.906, 17.462) (-22.463, 13.907, 17.463) ( 0.01, 0.01, 0.01) -185: torsion ( -1.086, 6.316, -5.417) ( -1.086, 6.316, -5.417) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.642, -7.123, -9.443) ( 6.642, -7.123, -9.443) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 15.948, 34.448, -19.332) ( 15.953, 34.454, -19.324) ( 0.03, 0.02, 0.04) -185: bond ( 16.798, 19.680, -23.891) ( 16.801, 19.684, -23.884) ( 0.02, 0.02, 0.03) -185: angle (-10.822, 23.211, 11.518) (-10.821, 23.214, 11.520) ( 0.01, 0.01, 0.01) -185: torsion ( 5.216, -0.584, 3.188) ( 5.217, -0.584, 3.188) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00) -185: bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01) -185: angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00) -185: torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 57.378, 5.546, 71.824) ( 57.379, 5.546, 71.826) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-145.350, 50.635, -141.965) (-143.708, 50.990, -143.276) ( 1.13, 0.70, 0.92) -185: bond ( 1.016, 4.265, 2.313) ( 1.017, 4.290, 2.320) ( 0.14, 0.59, 0.32) -185: angle (-79.797, 65.627, -86.381) (-79.793, 65.629, -86.377) ( 0.00, 0.00, 0.00) -185: torsion ( -5.607, -1.263, 4.795) ( -5.607, -1.263, 4.794) ( 0.01, 0.00, 0.01) -185: oop ( -7.179, -1.487, 5.896) ( -5.542, -1.159, 4.573) (22.81, 22.04, 22.44) -185: vdw (-53.784, -16.507, -68.588) (-53.783, -16.507, -68.586) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 32 # gradients -185: ok 33 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 ( 58.134, -10.875, -0.081) ( 58.181, -10.849, -0.045) ( 0.08, 0.25, 0.29) -185: bond ( 73.768, -13.768, 0.023) ( 73.796, -13.759, 0.044) ( 0.04, 0.07, 0.05) -185: angle ( 49.990, -9.420, -0.117) ( 50.007, -9.416, -0.108) ( 0.03, 0.05, 0.11) -185: torsion ( 0.011, 0.023, -0.030) ( 0.011, 0.036, -0.024) ( 0.00, 0.03, 0.02) -185: oop ( 0.000, 0.002, -0.002) ( 0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) -185: vdw (-65.635, 12.288, 0.045) (-65.634, 12.288, 0.045) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( 17.936, -8.798, 14.818) ( 17.982, -8.750, 14.845) ( 0.26, 0.55, 0.18) -185: bond ( 92.410, -51.103, -50.286) ( 92.439, -51.094, -50.266) ( 0.03, 0.02, 0.04) -185: angle (-30.881, 18.740, 19.424) (-30.868, 18.746, 19.435) ( 0.04, 0.03, 0.06) -185: torsion ( -1.948, -10.270, 6.861) ( -1.947, -10.256, 6.867) ( 0.03, 0.13, 0.09) -185: oop ( -0.022, -0.118, 0.078) ( -0.019, -0.099, 0.066) ( 0.01, 0.23, 0.10) -185: vdw (-41.623, 33.953, 38.741) (-41.622, 33.954, 38.742) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 15.352, -1.265, -23.223) ( 15.386, -1.280, -23.156) ( 0.22, 1.16, 0.29) -185: bond ( 13.918, -47.527, -68.607) ( 13.946, -47.517, -68.587) ( 0.20, 0.02, 0.03) -185: angle (-38.335, 4.459, -1.411) (-38.321, 4.465, -1.400) ( 0.04, 0.13, 0.81) -185: torsion ( 2.965, 11.890, -8.461) ( 2.966, 11.904, -8.455) ( 0.02, 0.11, 0.07) -185: oop ( 0.050, 0.265, -0.177) ( 0.041, 0.221, -0.147) ( 0.04, 1.17, 0.53) -185: vdw ( 36.754, 29.647, 55.432) ( 36.754, 29.648, 55.433) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-40.712, 7.792, 0.007) (-40.667, 7.823, 0.043) ( 0.11, 0.40, 0.03) -185: bond (-109.736, 20.629, 0.231) (-109.709, 20.639, 0.252) ( 0.02, 0.05, 0.48) -185: angle ( 17.485, -3.318, -0.068) ( 17.501, -3.312, -0.059) ( 0.09, 0.20, 0.06) -185: torsion ( -0.039, 0.145, -0.122) ( -0.038, 0.157, -0.115) ( 0.00, 0.17, 0.08) -185: oop ( -0.002, -0.010, 0.005) ( -0.001, -0.008, 0.005) ( 0.00, 0.00, 0.00) -185: vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05) -185: bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03) -185: angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80) -185: torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08) -185: oop ( -0.045, -0.241, 0.160) ( -0.037, -0.200, 0.133) ( 0.03, 0.98, 0.42) -185: vdw ( 23.462, -40.924, -55.472) ( 23.462, -40.924, -55.471) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 20.073, 0.769, -14.669) ( 20.113, 0.780, -14.618) ( 0.20, 0.86, 0.34) -185: bond (104.923, 13.970, 49.896) (104.952, 13.980, 49.916) ( 0.03, 0.07, 0.04) -185: angle (-35.503, -6.310, -19.372) (-35.489, -6.305, -19.361) ( 0.04, 0.08, 0.06) -185: torsion ( 1.762, 9.580, -6.418) ( 1.763, 9.594, -6.412) ( 0.02, 0.14, 0.09) -185: oop ( 0.020, 0.108, -0.072) ( 0.017, 0.091, -0.061) ( 0.01, 0.18, 0.08) -185: vdw (-51.130, -16.580, -38.702) (-51.129, -16.579, -38.701) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 35.266, -6.336, -0.207) ( 35.310, -6.298, -0.180) ( 0.12, 0.59, 0.57) -185: bond ( 27.589, -4.880, -0.212) ( 27.616, -4.858, -0.203) ( 0.10, 0.44, 0.17) -185: angle ( 11.180, -2.101, 0.012) ( 11.195, -2.091, 0.018) ( 0.14, 0.46, 0.01) -185: torsion ( -0.002, -0.016, 0.003) ( -0.002, -0.011, 0.015) ( 0.00, 0.01, 0.00) -185: oop ( 0.000, -0.000, -0.001) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.501, 0.661, -0.010) ( -3.500, 0.662, -0.009) ( 0.04, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-67.073, -4.316, 14.211) (-67.033, -4.278, 14.239) ( 0.06, 0.89, 0.20) -185: bond (-28.824, -42.695, 28.615) (-28.796, -42.676, 28.622) ( 0.10, 0.04, 0.03) -185: angle ( -8.910, -51.456, 31.603) ( -8.899, -51.445, 31.607) ( 0.12, 0.02, 0.01) -185: torsion ( 0.402, 2.129, 3.572) ( 0.402, 2.134, 3.587) ( 0.01, 0.25, 0.41) -185: oop ( -0.001, -0.006, -0.010) ( -0.001, -0.005, -0.008) ( 0.00, 0.00, 0.00) -185: vdw (-29.740, 87.712, -49.570) (-29.740, 87.714, -49.569) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (252.726, 124.577, -102.566) (252.769, 124.618, -102.539) ( 0.02, 0.03, 0.03) -185: bond ( -4.102, -5.208, 3.529) ( -4.072, -5.183, 3.537) ( 0.72, 0.48, 0.24) -185: angle (190.866, 62.770, -58.735) (190.879, 62.781, -58.731) ( 0.01, 0.02, 0.01) -185: torsion ( -0.008, -0.046, -0.082) ( -0.008, -0.041, -0.069) ( 0.00, 0.02, 0.11) -185: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 65.970, 67.061, -47.275) ( 65.971, 67.062, -47.275) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-228.789, 42.830, 0.196) (-228.758, 42.865, 0.217) ( 0.01, 0.08, 0.40) -185: bond (-23.988, 4.534, -0.038) (-23.972, 4.563, -0.027) ( 0.07, 0.64, 0.04) -185: angle (-243.722, 45.545, 0.214) (-243.707, 45.548, 0.216) ( 0.01, 0.01, 0.03) -185: torsion ( 0.006, 0.031, 0.048) ( 0.006, 0.034, 0.056) ( 0.00, 0.01, 0.04) -185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.002) ( 0.00, 0.00, 0.00) -185: vdw ( 38.914, -7.281, -0.030) ( 38.915, -7.281, -0.030) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (190.044, -207.691, 102.032) (190.089, -207.650, 102.060) ( 0.02, 0.02, 0.03) -185: bond ( -2.495, 6.201, -3.435) ( -2.461, 6.222, -3.426) ( 1.33, 0.34, 0.25) -185: angle (155.225, -127.437, 58.396) (155.236, -127.424, 58.400) ( 0.01, 0.01, 0.01) -185: torsion ( -0.012, -0.067, -0.118) ( -0.012, -0.062, -0.105) ( 0.00, 0.03, 0.15) -185: oop ( -0.001, -0.004, -0.006) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) -185: vdw ( 37.327, -86.385, 47.195) ( 37.327, -86.383, 47.195) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-60.187, 27.700, -13.820) (-60.146, 27.735, -13.795) ( 0.07, 0.13, 0.18) -185: bond (-10.799, 49.795, -28.441) (-10.771, 49.815, -28.434) ( 0.25, 0.04, 0.03) -185: angle ( 10.364, 51.026, -31.537) ( 10.376, 51.036, -31.533) ( 0.12, 0.02, 0.01) -185: torsion ( -0.390, -2.077, -3.496) ( -0.390, -2.071, -3.481) ( 0.01, 0.25, 0.42) -185: oop ( 0.002, 0.008, 0.013) ( 0.001, 0.007, 0.011) ( 0.00, 0.00, 0.00) -185: vdw (-59.364, -71.052, 49.642) (-59.362, -71.051, 49.643) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( -0.582, 7.403, -4.825) ( -0.574, 7.413, -4.817) ( 0.48, 0.13, 0.17) -185: bond ( 6.712, 7.382, -5.157) ( 6.717, 7.388, -5.154) ( 0.08, 0.09, 0.06) -185: angle ( -8.182, 5.707, -2.478) ( -8.180, 5.708, -2.478) ( 0.03, 0.02, 0.01) -185: torsion ( -0.038, -0.202, -0.342) ( -0.038, -0.201, -0.338) ( 0.00, 0.03, 0.13) -185: oop ( -0.001, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) -185: vdw ( 0.927, -5.481, 3.157) ( 0.927, -5.481, 3.157) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-56.958, -6.366, 10.362) (-56.952, -6.354, 10.368) ( 0.01, 0.18, 0.06) -185: bond ( -5.954, 11.782, -6.350) ( -5.952, 11.792, -6.347) ( 0.04, 0.08, 0.05) -185: angle (-53.718, -18.080, 16.780) (-53.714, -18.080, 16.780) ( 0.01, 0.00, 0.00) -185: torsion ( 0.017, 0.088, 0.147) ( 0.017, 0.089, 0.150) ( 0.00, 0.01, 0.04) -185: oop ( 0.000, 0.000, 0.001) ( 0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 2.697, -0.156, -0.215) ( 2.697, -0.156, -0.215) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( -9.625, -15.532, -18.122) ( -9.591, -15.488, -18.101) ( 0.34, 0.28, 0.12) -185: bond (-59.579, -42.061, -79.510) (-59.561, -42.043, -79.491) ( 0.03, 0.04, 0.02) -185: angle ( 48.208, 11.512, 31.711) ( 48.218, 11.520, 31.720) ( 0.02, 0.07, 0.03) -185: torsion ( -3.549, -1.214, 3.285) ( -3.548, -1.211, 3.286) ( 0.03, 0.28, 0.05) -185: oop ( -0.015, -0.082, 0.055) ( -0.013, -0.068, 0.045) ( 0.00, 0.12, 0.05) -185: vdw ( 5.311, 16.313, 26.338) ( 5.312, 16.313, 26.338) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-58.385, 10.937, 0.090) (-58.367, 10.941, 0.094) ( 0.03, 0.04, 0.04) -185: bond (-50.199, 9.397, 0.031) (-50.181, 9.397, 0.030) ( 0.04, 0.00, 0.00) -185: angle ( 0.005, 0.027, 0.040) ( 0.005, 0.028, 0.044) ( 0.00, 0.00, 0.01) -185: torsion ( -0.003, -0.020, 0.011) ( -0.003, -0.018, 0.012) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( -8.188, 1.535, 0.008) ( -8.188, 1.535, 0.008) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-49.770, 31.442, 33.871) (-49.762, 31.448, 33.884) ( 0.02, 0.02, 0.04) -185: bond (-19.987, 26.705, 34.335) (-19.984, 26.711, 34.344) ( 0.02, 0.02, 0.03) -185: angle ( 8.426, 1.110, 4.041) ( 8.430, 1.110, 4.042) ( 0.05, 0.01, 0.02) -185: torsion ( -0.173, -0.918, 0.610) ( -0.173, -0.915, 0.611) ( 0.00, 0.20, 0.06) -185: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.009, -0.006) ( 0.00, 0.00, 0.00) -185: vdw (-38.038, 4.533, -5.108) (-38.037, 4.533, -5.107) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( -3.379, 17.606, 18.634) ( -3.351, 17.623, 18.673) ( 0.84, 0.10, 0.21) -185: bond (-40.343, 60.834, 79.794) (-40.326, 60.853, 79.813) ( 0.04, 0.03, 0.02) -185: angle ( 40.876, -28.301, -31.675) ( 40.887, -28.294, -31.666) ( 0.03, 0.03, 0.03) -185: torsion ( -2.934, 2.121, -3.092) ( -2.933, 2.124, -3.090) ( 0.05, 0.15, 0.05) -185: oop ( 0.014, 0.074, -0.049) ( 0.011, 0.061, -0.041) ( 0.00, 0.09, 0.04) -185: vdw ( -0.992, -17.122, -26.344) ( -0.991, -17.122, -26.343) ( 0.08, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-57.727, -11.202, -33.706) (-57.717, -11.194, -33.695) ( 0.02, 0.07, 0.03) -185: bond (-28.238, -17.597, -34.196) (-28.231, -17.594, -34.186) ( 0.02, 0.01, 0.03) -185: angle ( 7.423, -4.071, -4.039) ( 7.426, -4.070, -4.038) ( 0.04, 0.02, 0.02) -185: torsion ( 0.171, 0.926, -0.620) ( 0.171, 0.928, -0.619) ( 0.00, 0.21, 0.06) -185: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.009, 0.006) ( 0.00, 0.00, 0.00) -185: vdw (-37.082, 9.551, 5.142) (-37.081, 9.551, 5.142) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( -3.086, -6.733, 4.771) ( -3.080, -6.722, 4.778) ( 0.18, 0.17, 0.14) -185: bond ( 3.610, -9.358, 5.158) ( 3.612, -9.348, 5.162) ( 0.04, 0.11, 0.06) -185: angle ( -9.573, -2.338, 2.462) ( -9.570, -2.338, 2.462) ( 0.04, 0.01, 0.01) -185: torsion ( 0.035, 0.184, 0.307) ( 0.035, 0.185, 0.311) ( 0.00, 0.02, 0.12) -185: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 2.842, 4.777, -3.160) ( 2.842, 4.777, -3.160) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-50.786, 26.653, -10.315) (-50.777, 26.662, -10.309) ( 0.02, 0.03, 0.06) -185: bond ( -9.730, -8.776, 6.304) ( -9.723, -8.770, 6.307) ( 0.07, 0.06, 0.05) -185: angle (-43.615, 36.322, -16.724) (-43.613, 36.324, -16.723) ( 0.01, 0.01, 0.00) -185: torsion ( -0.012, -0.064, -0.108) ( -0.012, -0.063, -0.105) ( 0.00, 0.01, 0.03) -185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 2.571, -0.830, 0.211) ( 2.571, -0.830, 0.211) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 18.552, -36.973, 15.506) ( 18.557, -36.964, 15.511) ( 0.03, 0.02, 0.04) -185: bond ( 19.795, -29.611, 20.399) ( 19.798, -29.604, 20.402) ( 0.02, 0.02, 0.02) -185: angle ( 2.872, -9.105, -16.001) ( 2.874, -9.104, -15.999) ( 0.06, 0.02, 0.01) -185: torsion ( -4.473, -0.508, 3.603) ( -4.472, -0.508, 3.603) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.357, 2.251, 7.504) ( 0.357, 2.251, 7.504) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 36.577, 15.060, -24.810) ( 36.584, 15.067, -24.806) ( 0.02, 0.05, 0.02) -185: bond ( 27.162, 26.884, -15.139) ( 27.168, 26.890, -15.137) ( 0.02, 0.02, 0.01) -185: angle ( 2.427, -9.455, -12.439) ( 2.428, -9.453, -12.436) ( 0.05, 0.01, 0.02) -185: torsion ( 6.153, -6.780, -0.999) ( 6.153, -6.779, -0.999) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.835, 4.410, 3.766) ( 0.835, 4.410, 3.766) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-11.279, 28.142, 28.721) (-11.271, 28.148, 28.729) ( 0.06, 0.02, 0.03) -185: bond (-22.714, 19.690, 26.873) (-22.710, 19.693, 26.879) ( 0.02, 0.02, 0.02) -185: angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01) -185: torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 36.135, 7.547, 23.381) ( 36.136, 7.547, 23.381) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 30.867, 27.740, -15.486) ( 30.875, 27.745, -15.480) ( 0.03, 0.02, 0.04) -185: bond ( 29.150, 20.548, -20.555) ( 29.157, 20.551, -20.551) ( 0.02, 0.02, 0.02) -185: angle ( 5.951, 7.443, 15.888) ( 5.952, 7.445, 15.890) ( 0.02, 0.03, 0.01) -185: torsion ( -3.753, 1.953, -3.371) ( -3.753, 1.953, -3.371) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.482, -2.204, -7.448) ( -0.482, -2.204, -7.448) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-20.778, -21.871, -28.929) (-20.769, -21.868, -28.921) ( 0.04, 0.02, 0.03) -185: bond (-28.443, -10.256, -26.879) (-28.436, -10.256, -26.873) ( 0.02, 0.01, 0.02) -185: angle (-21.731, 14.745, 17.364) (-21.729, 14.747, 17.365) ( 0.01, 0.01, 0.01) -185: torsion ( -1.517, -6.225, 3.980) ( -1.517, -6.224, 3.980) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 30.913, -20.135, -23.394) ( 30.913, -20.135, -23.394) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( 28.514, -27.461, 24.727) ( 28.519, -27.450, 24.731) ( 0.01, 0.04, 0.02) -185: bond ( 15.752, -34.951, 15.142) ( 15.753, -34.941, 15.143) ( 0.01, 0.03, 0.01) -185: angle ( 5.736, 7.985, 12.454) ( 5.737, 7.985, 12.456) ( 0.03, 0.01, 0.02) -185: torsion ( 7.864, 3.952, 0.936) ( 7.865, 3.952, 0.936) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.837, -4.447, -3.804) ( -0.837, -4.446, -3.804) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 34 # gradients -185: ok 35 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-90.675, -167.099, -64.344) (-87.455, -178.051, -63.759) ( 3.55, 6.55, 0.91) -185: bond (-33.270, -17.000, -46.382) (-33.242, -16.994, -46.354) ( 0.08, 0.04, 0.06) -185: angle (-62.913, -173.302, -32.437) (-62.903, -173.290, -32.425) ( 0.02, 0.01, 0.03) -185: torsion ( 6.086, -15.462, 0.527) ( 6.087, -15.461, 0.527) ( 0.01, 0.01, 0.01) -185: oop ( -8.054, 28.772, -1.032) ( -4.873, 17.801, -0.487) (39.50, 38.13, 52.84) -185: vdw ( 7.475, 9.893, 14.979) ( 7.476, 9.893, 14.979) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-103.146, 41.250, 84.469) (-103.105, 45.401, 84.027) ( 0.04, 10.06, 0.52) -185: bond (-30.404, -27.951, -31.777) (-30.376, -27.932, -31.758) ( 0.09, 0.07, 0.06) -185: angle (-31.174, 77.031, 52.648) (-31.161, 77.043, 52.663) ( 0.04, 0.02, 0.03) -185: torsion ( -4.894, 4.019, 4.600) ( -4.893, 4.020, 4.601) ( 0.02, 0.03, 0.02) -185: oop ( -0.033, -10.860, 1.008) ( -0.033, -6.741, 0.530) ( 0.00, 37.93, 47.45) -185: vdw (-36.642, -0.989, 57.990) (-36.641, -0.988, 57.991) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15) -185: bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07) 193: # Unit tests for OBLogP and OBPSA 193: 1..7 193: ok 1 @@ -66606,7 +60000,7 @@ 193: ok 5 # 0 193: ok 6 # 2.0264 193: ok 7 # 29.1 -191/229 Test #193: test_logp_psa_1 .................. Passed 0.43 sec +188/229 Test #193: test_logp_psa_1 .................. Passed 0.57 sec test 194 Start 194: test_math_1 @@ -66616,51 +60010,6 @@ 194: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 194: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 194: Test timeout computed to be: 1500 -185: angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39) -185: torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04) -185: oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37) -185: vdw (-56.682, -18.496, 38.758) (-56.680, -18.496, 38.759) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( -5.276, 111.452, 24.795) ( -9.577, 124.457, 23.520) (81.52, 11.67, 5.14) -185: bond ( 5.718, -13.679, 1.610) ( 5.745, -13.670, 1.639) ( 0.49, 0.07, 1.86) -185: angle ( -4.728, 149.502, 36.591) ( -4.717, 149.515, 36.602) ( 0.23, 0.01, 0.03) -185: torsion ( -4.261, 13.887, -0.390) ( -4.260, 13.888, -0.390) ( 0.01, 0.01, 0.01) -185: oop ( 10.173, -30.870, 2.958) ( 5.833, -17.888, 1.640) (42.67, 42.05, 44.54) -185: vdw (-12.177, -7.388, -15.973) (-12.177, -7.388, -15.972) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (102.097, -25.297, -59.457) (102.166, -29.987, -58.713) ( 0.07, 18.54, 1.25) -185: bond ( 25.868, 27.546, 31.723) ( 25.896, 27.565, 31.742) ( 0.11, 0.07, 0.06) -185: angle ( 24.790, -68.458, -33.211) ( 24.803, -68.446, -33.196) ( 0.05, 0.02, 0.05) -185: torsion ( 3.373, -3.168, -4.940) ( 3.374, -3.167, -4.939) ( 0.03, 0.04, 0.02) -185: oop ( -0.050, 11.256, -1.573) ( -0.023, 6.533, -0.866) ( 0.14, 41.96, 44.95) -185: vdw ( 48.115, 7.528, -51.455) ( 48.116, 7.528, -51.453) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 79.570, 81.165, -78.597) ( 78.042, 84.901, -77.656) ( 1.92, 4.60, 1.20) -185: bond (-19.273, -25.557, -37.733) (-19.254, -25.537, -37.706) ( 0.10, 0.08, 0.07) -185: angle ( 29.490, 90.204, -7.490) ( 29.505, 90.216, -7.477) ( 0.05, 0.01, 0.17) -185: torsion ( 3.940, 6.176, -2.944) ( 3.941, 6.178, -2.943) ( 0.03, 0.02, 0.02) -185: oop ( 3.919, -9.828, -2.445) ( 2.355, -6.125, -1.545) (39.91, 37.67, 36.82) -185: vdw ( 61.493, 20.170, -27.985) ( 61.495, 20.171, -27.985) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-43.204, -52.831, -65.365) (-40.815, -56.811, -63.752) ( 5.53, 7.53, 2.47) -185: bond ( 0.620, 1.263, 1.049) ( 0.640, 1.284, 1.072) ( 1.25, 1.69, 2.16) -185: angle (-13.478, -60.077, -32.968) (-13.467, -60.067, -32.957) ( 0.08, 0.02, 0.03) -185: torsion ( -0.041, 0.026, 0.006) ( -0.041, 0.027, 0.006) ( 0.00, 0.00, 0.00) -185: oop ( -5.566, 9.470, -3.724) ( -3.208, 5.458, -2.146) (42.36, 42.37, 42.38) -185: vdw (-24.739, -3.513, -29.728) (-24.739, -3.513, -29.727) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (590.421, -413.338, -453.174) (588.830, -410.163, -454.033) ( 0.27, 0.77, 0.19) -185: bond (281.609, -267.251, -266.649) (281.625, -267.221, -266.622) ( 0.01, 0.01, 0.01) -185: angle (301.536, -151.745, -201.468) (301.544, -151.733, -201.459) ( 0.00, 0.01, 0.00) -185: torsion ( -3.751, 8.569, -5.610) ( -3.751, 8.569, -5.608) ( 0.00, 0.00, 0.03) -185: oop ( 4.159, -7.991, 2.085) ( 2.544, -4.858, 1.187) (38.83, 39.21, 43.09) -185: vdw ( 6.867, 5.080, 18.468) ( 6.868, 5.080, 18.469) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-252.186, 46.511, 376.531) (-252.182, 46.516, 376.551) ( 0.00, 0.01, 0.01) -185: bond (-119.597, -128.814, 352.507) (-119.596, -128.812, 352.526) ( 0.00, 0.00, 0.01) -185: angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01) -185: torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 194: # math: repeating each test 1000 times 194: # Testing MMFF94 Force Field... 194: # math: entering testBasics_vector3 @@ -83941,139 +77290,6 @@ 194: ok 17273 194: ok 17274 194: ok 17275 -185: vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00) -185: bond (-38.911, 392.669, -61.048) (-38.912, 392.692, -61.049) ( 0.00, 0.01, 0.00) -185: angle (-127.613, 12.252, 160.145) (-127.610, 12.252, 160.149) ( 0.00, 0.00, 0.00) -185: torsion ( -2.732, -0.720, -2.890) ( -2.732, -0.720, -2.890) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.557, 10.317, 10.242) ( -5.557, 10.317, 10.242) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-20.966, -20.102, 4.975) (-20.928, -20.032, 4.860) ( 0.18, 0.35, 2.30) -185: bond (-41.860, 12.275, 5.586) (-41.836, 12.302, 5.588) ( 0.06, 0.22, 0.04) -185: angle ( 69.839, -39.509, -31.067) ( 69.854, -39.497, -31.064) ( 0.02, 0.03, 0.01) -185: torsion ( -0.189, -6.630, 19.989) ( -0.189, -6.629, 20.004) ( 0.00, 0.01, 0.08) -185: oop ( 0.011, -0.185, 0.813) ( 0.009, -0.153, 0.679) ( 0.00, 0.58, 10.96) -185: vdw (-48.767, 13.946, 9.654) (-48.766, 13.946, 9.654) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-48.581, -9.470, -19.172) (-48.539, -9.460, -19.017) ( 0.09, 0.10, 0.81) -185: bond ( -0.522, -5.772, -1.974) ( -0.494, -5.746, -1.972) ( 1.41, 0.45, 0.11) -185: angle ( -0.732, 44.691, 10.937) ( -0.720, 44.702, 10.937) ( 0.94, 0.03, 0.01) -185: torsion ( -0.099, 3.487, -16.209) ( -0.099, 3.488, -16.189) ( 0.00, 0.03, 0.12) -185: oop ( -0.009, 0.183, -0.813) ( -0.008, 0.154, -0.681) ( 0.00, 0.55, 10.78) -185: vdw (-47.219, -52.059, -11.113) (-47.218, -52.058, -11.113) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 9.293, -180.393, -83.284) ( 9.342, -180.430, -82.952) ( 0.53, 0.02, 0.40) -185: bond ( 24.471, 24.991, 4.696) ( 24.500, 25.014, 4.698) ( 0.12, 0.09, 0.05) -185: angle ( 25.642, -148.454, -38.576) ( 25.652, -148.439, -38.575) ( 0.04, 0.01, 0.00) -185: torsion ( -0.403, 5.757, -21.735) ( -0.403, 5.759, -21.714) ( 0.00, 0.02, 0.09) -185: oop ( -0.046, 0.462, -1.801) ( -0.038, 0.384, -1.493) ( 0.04, 3.62, 17.10) -185: vdw (-40.370, -63.151, -25.868) (-40.369, -63.148, -25.869) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-42.054, 117.304, 95.769) (-42.015, 117.511, 95.181) ( 0.09, 0.18, 0.61) -185: bond ( 37.481, 29.457, 7.570) ( 37.518, 29.484, 7.573) ( 0.10, 0.09, 0.04) -185: angle (-87.919, 119.484, 35.823) (-87.903, 119.502, 35.823) ( 0.02, 0.02, 0.00) -185: torsion ( 0.037, -18.981, 76.061) ( 0.037, -18.979, 76.080) ( 0.00, 0.01, 0.03) -185: oop ( 0.098, -0.925, 3.573) ( 0.082, -0.766, 2.961) ( 0.16, 14.72, 17.12) -185: vdw ( 8.249, -11.731, -27.257) ( 8.251, -11.730, -27.257) ( 0.02, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( -1.243, 58.634, -46.276) ( -1.214, 58.603, -45.898) ( 2.34, 0.05, 0.82) -185: bond (-12.815, -46.771, -13.270) (-12.788, -46.744, -13.267) ( 0.21, 0.06, 0.02) -185: angle (-11.262, 40.158, 14.208) (-11.244, 40.172, 14.209) ( 0.15, 0.04, 0.01) -185: torsion ( -0.183, 11.511, -45.098) ( -0.182, 11.513, -45.079) ( 0.01, 0.02, 0.04) -185: oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15) -185: vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69) -185: bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16) -185: angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01) -185: torsion ( 0.769, -2.246, 11.569) ( 0.769, -2.244, 11.589) ( 0.00, 0.06, 0.17) -185: oop ( -0.003, -0.515, 1.925) ( -0.002, -0.430, 1.604) ( 0.00, 4.40, 16.70) -185: vdw (-45.480, 59.229, 20.751) (-45.480, 59.232, 20.751) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-192.991, -395.724, -129.219) (-192.952, -395.744, -128.985) ( 0.02, 0.00, 0.18) -185: bond (-83.920, -169.485, -3.556) (-83.894, -169.461, -3.554) ( 0.03, 0.01, 0.05) -185: angle (-42.478, -50.466, 12.902) (-42.472, -50.457, 12.906) ( 0.01, 0.02, 0.03) -185: torsion ( -6.887, -7.603, 23.877) ( -6.886, -7.602, 23.883) ( 0.01, 0.00, 0.02) -185: oop ( -0.030, 0.296, -1.145) ( -0.024, 0.239, -0.925) ( 0.02, 1.68, 19.26) -185: vdw (-59.677, -168.466, -161.298) (-59.676, -168.463, -161.295) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (112.561, 217.395, -31.782) (112.595, 217.437, -31.748) ( 0.03, 0.02, 0.11) -185: bond (-49.686, 185.503, 41.124) (-49.667, 185.531, 41.145) ( 0.04, 0.02, 0.05) -185: angle ( 82.350, 40.943, -55.198) ( 82.361, 40.956, -55.186) ( 0.01, 0.03, 0.02) -185: torsion ( 14.356, 1.064, -19.115) ( 14.358, 1.065, -19.114) ( 0.01, 0.09, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 65.542, -10.115, 1.408) ( 65.543, -10.115, 1.408) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( -7.556, -40.622, 47.751) ( -7.528, -40.592, 47.780) ( 0.37, 0.07, 0.06) -185: bond ( 8.410, 11.000, -20.862) ( 8.429, 11.018, -20.842) ( 0.22, 0.17, 0.10) -185: angle (-22.599, -32.864, 60.998) (-22.591, -32.855, 61.007) ( 0.04, 0.03, 0.01) -185: torsion ( -9.611, -2.930, -2.776) ( -9.609, -2.929, -2.775) ( 0.01, 0.04, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 16.243, -15.827, 10.390) ( 16.243, -15.827, 10.390) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 1.672, -290.290, 5.310) ( 1.753, -290.231, 5.260) ( 4.83, 0.02, 0.95) -185: bond ( 48.860, -351.645, 36.679) ( 48.891, -351.609, 36.683) ( 0.06, 0.01, 0.01) -185: angle ( 22.349, 106.451, -23.941) ( 22.368, 106.474, -23.939) ( 0.09, 0.02, 0.01) -185: torsion (-11.068, 6.550, 9.919) (-11.065, 6.550, 9.936) ( 0.03, 0.01, 0.17) -185: oop ( -0.208, 0.011, 0.576) ( -0.182, 0.010, 0.502) ( 0.55, 0.00, 4.26) -185: vdw (-58.262, -51.657, -17.922) (-58.260, -51.656, -17.922) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (119.256, 619.890, 24.768) (119.296, 619.932, 24.770) ( 0.03, 0.01, 0.01) -185: bond (128.450, 492.247, 22.211) (128.464, 492.286, 22.213) ( 0.01, 0.01, 0.01) -185: angle (-17.445, 89.502, -16.170) (-17.428, 89.506, -16.167) ( 0.09, 0.00, 0.01) -185: torsion (-10.722, 1.793, 30.081) (-10.721, 1.793, 30.093) ( 0.02, 0.00, 0.04) -185: oop ( 0.038, 0.000, -0.106) ( 0.044, -0.002, -0.120) ( 0.02, 0.00, 0.14) -185: vdw ( 18.935, 36.347, -11.248) ( 18.937, 36.348, -11.248) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77) -185: bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01) -185: angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00) -185: torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25) -185: oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54) -185: vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-23.983, -22.539, -15.355) (-23.974, -22.473, -15.214) ( 0.04, 0.29, 0.92) -185: bond (107.750, -252.321, 56.463) (107.775, -252.281, 56.468) ( 0.02, 0.02, 0.01) -185: angle (-188.480, 168.110, -74.826) (-188.460, 168.128, -74.824) ( 0.01, 0.01, 0.00) -185: torsion ( 4.764, -0.733, -12.644) ( 4.767, -0.733, -12.617) ( 0.08, 0.01, 0.21) -185: oop ( 0.167, -0.024, -0.427) ( 0.126, -0.018, -0.319) ( 0.69, 0.02, 4.59) -185: vdw ( 51.816, 62.429, 16.078) ( 51.817, 62.430, 16.078) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-340.956, 471.644, -155.708) (-340.799, 471.689, -155.922) ( 0.05, 0.01, 0.14) -185: bond (-87.772, 315.177, -53.391) (-87.729, 315.209, -53.383) ( 0.05, 0.01, 0.01) -185: angle (-266.595, 179.453, -119.794) (-266.580, 179.480, -119.794) ( 0.01, 0.02, 0.00) -185: torsion ( -3.047, 0.367, 8.319) ( -3.044, 0.367, 8.338) ( 0.10, 0.00, 0.23) -185: oop ( -0.533, 0.079, 1.372) ( -0.437, 0.065, 1.131) ( 5.14, 0.12, 17.58) -185: vdw ( 16.992, -23.433, 7.787) ( 16.992, -23.432, 7.787) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 (125.716, -305.181, 59.352) (125.829, -305.134, 59.218) ( 0.09, 0.02, 0.22) -185: bond (-30.214, 190.400, -29.022) (-30.176, 190.432, -29.016) ( 0.12, 0.02, 0.02) -185: angle (111.351, -427.295, 73.315) (111.360, -427.271, 73.317) ( 0.01, 0.01, 0.00) -185: torsion ( 6.776, -0.115, -18.396) ( 6.779, -0.115, -18.376) ( 0.05, 0.00, 0.11) -185: oop ( -0.289, 0.080, 0.729) ( -0.226, 0.067, 0.569) ( 1.83, 0.11, 11.64) -185: vdw ( 38.092, -68.250, 32.725) ( 38.092, -68.247, 32.725) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-217.964, -53.713, -70.476) (-217.943, -53.662, -70.386) ( 0.01, 0.09, 0.13) -185: bond (-129.118, -144.702, -38.830) (-129.088, -144.673, -38.826) ( 0.02, 0.02, 0.01) -185: angle (-92.939, 94.229, -67.021) (-92.923, 94.245, -67.016) ( 0.02, 0.02, 0.01) -185: torsion ( -0.862, -0.355, 1.681) ( -0.860, -0.355, 1.692) ( 0.17, 0.01, 0.62) -185: oop ( 0.159, -0.034, -0.406) ( 0.132, -0.028, -0.336) ( 0.43, 0.02, 2.81) -185: vdw ( 4.796, -2.851, 34.099) ( 4.796, -2.851, 34.100) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (309.239, -201.556, 101.651) (309.302, -201.516, 101.608) ( 0.02, 0.02, 0.04) -185: bond (248.311, -157.888, 106.012) (248.345, -157.860, 106.018) ( 0.01, 0.02, 0.01) -185: angle ( 48.554, -35.777, 18.789) ( 48.560, -35.759, 18.792) ( 0.01, 0.05, 0.01) -185: torsion ( 9.873, -2.247, -25.452) ( 9.874, -2.247, -25.445) ( 0.01, 0.00, 0.03) -185: oop ( -0.142, 0.030, 0.372) ( -0.120, 0.025, 0.314) ( 0.31, 0.01, 2.16) -185: vdw ( 2.642, -5.673, 1.931) ( 2.643, -5.673, 1.931) ( 0.02, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( 87.379, -176.189, 45.678) ( 87.415, -176.122, 45.774) ( 0.04, 0.04, 0.21) -185: bond (-122.952, 125.551, -56.601) (-122.912, 125.596, -56.593) ( 0.03, 0.04, 0.01) -185: angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00) -185: torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65) -185: oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55) 194: ok 17276 194: ok 17277 194: ok 17278 @@ -112802,257 +106018,7 @@ 194: # math: passed testBasics_matrix3x3 194: 1..46000 194: # math: all tests are successful -185: vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48) -185: bond (-13.342, 5.622, -5.580) (-13.316, 5.627, -5.576) ( 0.19, 0.08, 0.08) -185: angle ( 29.775, 77.751, 7.356) ( 29.777, 77.759, 7.356) ( 0.00, 0.01, 0.01) -185: torsion ( 1.225, -0.163, -3.094) ( 1.225, -0.163, -3.091) ( 0.05, 0.00, 0.12) -185: oop ( 0.284, -0.046, -0.725) ( 0.216, -0.035, -0.551) ( 1.94, 0.05, 12.68) -185: vdw ( 10.696, -2.404, 4.196) ( 10.696, -2.404, 4.196) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-51.769, 170.421, -28.422) (-51.718, 170.451, -28.427) ( 0.10, 0.02, 0.02) -185: bond (-57.140, -0.068, -21.182) (-57.114, -0.050, -21.162) ( 0.05, 0.13, 0.09) -185: angle ( -4.494, 146.661, -12.973) ( -4.484, 146.674, -12.965) ( 0.24, 0.01, 0.07) -185: torsion ( -1.064, 4.904, 2.867) ( -1.063, 4.906, 2.871) ( 0.05, 0.03, 0.13) -185: oop ( -0.060, 0.012, 0.161) ( -0.046, 0.009, 0.123) ( 0.08, 0.00, 0.60) -185: vdw ( 10.989, 18.912, 2.706) ( 10.989, 18.913, 2.706) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-39.625, -46.446, 4.953) (-39.572, -46.418, 4.932) ( 0.13, 0.06, 0.43) -185: bond ( 24.264, 1.025, -37.484) ( 24.284, 1.044, -37.464) ( 0.08, 1.86, 0.05) -185: angle (-64.819, -62.366, 28.293) (-64.808, -62.354, 28.302) ( 0.02, 0.02, 0.03) -185: torsion ( 1.880, 5.952, 6.218) ( 1.882, 5.952, 6.219) ( 0.08, 0.01, 0.01) -185: oop ( -0.086, 0.018, 0.218) ( -0.066, 0.014, 0.166) ( 0.18, 0.01, 1.13) -185: vdw ( -0.864, 8.926, 7.708) ( -0.864, 8.926, 7.708) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 17.161, 37.789, -11.581) ( 17.192, 37.821, -11.550) ( 0.18, 0.08, 0.27) -185: bond ( -6.574, -42.124, 16.847) ( -6.556, -42.105, 16.867) ( 0.28, 0.05, 0.12) -185: angle ( 18.684, 57.126, -24.812) ( 18.694, 57.137, -24.802) ( 0.05, 0.02, 0.04) -185: torsion ( 8.251, 21.142, 0.462) ( 8.253, 21.143, 0.462) ( 0.03, 0.01, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.200, 1.645, -4.077) ( -3.200, 1.645, -4.077) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 ( -4.601, -28.457, -17.819) ( -4.572, -28.428, -17.789) ( 0.61, 0.10, 0.16) -185: bond ( -2.307, 38.602, 27.693) ( -2.289, 38.622, 27.712) ( 0.80, 0.05, 0.07) -185: angle ( -1.034, -67.182, -17.928) ( -1.026, -67.173, -17.919) ( 0.78, 0.01, 0.05) -185: torsion ( 2.723, -0.138, 0.283) ( 2.724, -0.137, 0.284) ( 0.06, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.981, 0.260, -27.867) ( -3.981, 0.260, -27.866) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 9.373, -5.263, -5.246) ( 9.379, -5.250, -5.243) ( 0.06, 0.24, 0.06) -185: bond ( 6.793, -18.562, 0.914) ( 6.794, -18.550, 0.914) ( 0.03, 0.07, 0.01) -185: angle ( 12.826, 4.169, -10.756) ( 12.830, 4.169, -10.754) ( 0.03, 0.01, 0.02) -185: torsion ( 6.776, 2.158, -6.569) ( 6.777, 2.159, -6.568) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09) -185: bond ( 4.852, 7.538, -18.762) ( 4.853, 7.540, -18.751) ( 0.02, 0.03, 0.06) -185: angle ( 17.637, -2.460, 3.577) ( 17.641, -2.458, 3.577) ( 0.02, 0.08, 0.02) -185: torsion ( -2.872, 1.678, -0.068) ( -2.872, 1.678, -0.068) ( 0.01, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-11.178, -3.161, 1.263) (-11.178, -3.161, 1.263) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 ( 13.034, 2.868, 7.553) ( 13.047, 2.872, 7.558) ( 0.11, 0.11, 0.06) -185: bond ( 19.930, -1.163, -2.917) ( 19.944, -1.163, -2.916) ( 0.07, 0.01, 0.01) -185: angle ( -0.525, 7.456, -6.566) ( -0.525, 7.459, -6.563) ( 0.00, 0.03, 0.06) -185: torsion ( 0.113, -3.557, 2.187) ( 0.113, -3.556, 2.187) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.484, 0.132, 14.849) ( -6.484, 0.132, 14.849) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 ( 7.808, 6.534, 2.461) ( 7.812, 6.547, 2.466) ( 0.05, 0.20, 0.20) -185: bond ( -5.121, 18.462, -2.248) ( -5.120, 18.475, -2.248) ( 0.02, 0.07, 0.01) -185: angle ( 12.554, 2.071, -11.579) ( 12.556, 2.071, -11.575) ( 0.02, 0.01, 0.03) -185: torsion ( 8.704, 1.762, -5.344) ( 8.705, 1.762, -5.344) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.328, -15.761, 21.633) ( -8.328, -15.761, 21.633) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 4.689, 1.345, 14.511) ( 4.695, 1.349, 14.523) ( 0.11, 0.32, 0.08) -185: bond ( -4.521, -7.164, 18.317) ( -4.520, -7.162, 18.328) ( 0.02, 0.03, 0.06) -185: angle ( -8.158, 5.530, 0.150) ( -8.155, 5.532, 0.151) ( 0.04, 0.04, 0.01) -185: torsion ( 2.436, -2.304, -0.299) ( 2.436, -2.304, -0.299) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 14.933, 5.283, -3.657) ( 14.933, 5.283, -3.657) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 ( -0.359, 4.608, 8.965) ( -0.353, 4.620, 8.968) ( 0.21, 0.28, 0.03) -185: bond ( -6.686, 18.075, -0.977) ( -6.685, 18.088, -0.977) ( 0.03, 0.07, 0.01) -185: angle (-13.717, -4.486, 10.782) (-13.713, -4.486, 10.784) ( 0.02, 0.01, 0.02) -185: torsion ( -5.879, -1.787, 7.143) ( -5.879, -1.787, 7.143) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 25.924, -7.195, -7.982) ( 25.924, -7.195, -7.982) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 (-15.640, -4.131, 5.459) (-15.626, -4.128, 5.464) ( 0.09, 0.07, 0.09) -185: bond (-20.987, 1.060, 3.290) (-20.973, 1.060, 3.290) ( 0.06, 0.01, 0.01) -185: angle ( 1.888, -7.800, 14.544) ( 1.888, -7.797, 14.548) ( 0.01, 0.03, 0.03) -185: torsion ( -0.238, 1.144, -1.889) ( -0.238, 1.144, -1.888) ( 0.00, 0.04, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.698, 1.465, -10.486) ( 3.698, 1.466, -10.486) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 ( -2.868, -8.359, 8.203) ( -2.864, -8.346, 8.208) ( 0.14, 0.16, 0.06) -185: bond ( 5.462, -18.914, 2.362) ( 5.463, -18.901, 2.362) ( 0.02, 0.07, 0.01) -185: angle (-11.884, -1.457, 15.815) (-11.882, -1.457, 15.819) ( 0.02, 0.01, 0.02) -185: torsion ( -6.481, -1.186, 5.499) ( -6.480, -1.186, 5.499) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 10.035, 13.198, -15.473) ( 10.035, 13.198, -15.472) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 ( 2.797, 3.776, 4.300) ( 2.801, 3.789, 4.303) ( 0.13, 0.35, 0.08) -185: bond ( -3.557, 12.409, -0.546) ( -3.556, 12.422, -0.546) ( 0.03, 0.10, 0.00) -185: angle ( 17.083, 5.825, 21.266) ( 17.086, 5.825, 21.269) ( 0.01, 0.00, 0.01) -185: torsion ( -0.038, -0.009, 0.033) ( -0.038, -0.009, 0.033) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.691, -14.448, -16.454) (-10.691, -14.448, -16.453) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 ( 8.026, 3.053, 2.790) ( 8.040, 3.056, 2.793) ( 0.17, 0.09, 0.13) -185: bond ( 12.762, -0.692, -1.574) ( 12.775, -0.692, -1.574) ( 0.11, 0.01, 0.02) -185: angle ( 2.727, 6.099, 19.454) ( 2.727, 6.101, 19.457) ( 0.00, 0.04, 0.01) -185: torsion ( 0.016, -0.402, 0.307) ( 0.016, -0.402, 0.307) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.478, -1.951, -15.397) ( -7.478, -1.951, -15.397) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 ( 1.200, 1.204, 8.941) ( 1.203, 1.208, 8.953) ( 0.28, 0.36, 0.14) -185: bond ( -2.604, -4.517, 11.804) ( -2.604, -4.515, 11.816) ( 0.02, 0.04, 0.10) -185: angle ( 16.627, 9.458, 7.279) ( 16.629, 9.461, 7.279) ( 0.01, 0.03, 0.01) -185: torsion ( 0.483, -0.369, -0.034) ( 0.483, -0.369, -0.034) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-13.306, -3.369, -10.108) (-13.306, -3.369, -10.108) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 ( 38.713, 44.328, 7.887) ( 38.722, 44.347, 7.854) ( 0.02, 0.04, 0.42) -185: bond ( 43.946, 43.820, 9.845) ( 43.953, 43.828, 9.845) ( 0.02, 0.02, 0.01) -185: angle ( -4.853, 4.607, 1.140) ( -4.851, 4.609, 1.140) ( 0.04, 0.04, 0.01) -185: torsion ( -0.054, 0.616, -2.505) ( -0.054, 0.616, -2.500) ( 0.00, 0.02, 0.19) -185: oop ( 0.003, -0.054, 0.231) ( 0.002, -0.045, 0.193) ( 0.00, 0.05, 0.89) -185: vdw ( -0.328, -4.660, -0.824) ( -0.328, -4.660, -0.824) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 (-18.395, 57.830, 23.586) (-18.389, 57.857, 23.541) ( 0.03, 0.05, 0.19) -185: bond (-10.669, 53.306, 13.917) (-10.668, 53.320, 13.918) ( 0.01, 0.03, 0.01) -185: angle ( 40.079, 7.653, 1.404) ( 40.082, 7.653, 1.404) ( 0.01, 0.00, 0.00) -185: torsion ( 0.080, -2.491, 9.598) ( 0.080, -2.490, 9.602) ( 0.00, 0.01, 0.05) -185: oop ( 0.007, -0.087, 0.339) ( 0.006, -0.074, 0.289) ( 0.00, 0.11, 1.71) -185: vdw (-47.891, -0.551, -1.672) (-47.889, -0.551, -1.672) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 ( 12.896, -47.842, -29.476) ( 12.902, -47.867, -29.330) ( 0.05, 0.05, 0.50) -185: bond ( 16.083, -55.844, -15.523) ( 16.084, -55.831, -15.522) ( 0.01, 0.02, 0.01) -185: angle ( 16.899, 4.635, 0.843) ( 16.903, 4.635, 0.843) ( 0.02, 0.01, 0.00) -185: torsion ( -0.281, 4.759, -17.416) ( -0.281, 4.760, -17.411) ( 0.00, 0.01, 0.03) -185: oop ( -0.003, 0.252, -0.909) ( -0.003, 0.213, -0.768) ( 0.00, 0.98, 12.78) -185: vdw (-19.802, -1.643, 3.528) (-19.801, -1.643, 3.528) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 48 (-13.369, -21.958, 16.625) (-13.356, -21.953, 16.629) ( 0.10, 0.02, 0.02) -185: bond (-18.943, -0.495, 4.460) (-18.930, -0.495, 4.461) ( 0.07, 0.00, 0.02) -185: angle ( 2.111, -25.347, 6.142) ( 2.111, -25.343, 6.145) ( 0.01, 0.02, 0.04) -185: torsion ( 2.357, 0.951, 10.106) ( 2.357, 0.952, 10.106) ( 0.00, 0.04, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.107, 2.933, -4.084) ( 1.107, 2.933, -4.084) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 49 ( 5.762, -15.925, 9.043) ( 5.768, -15.919, 9.052) ( 0.11, 0.04, 0.10) -185: bond ( 1.912, 1.900, 3.242) ( 1.915, 1.902, 3.250) ( 0.15, 0.15, 0.25) -185: angle (-32.893, -8.313, 24.245) (-32.891, -8.310, 24.246) ( 0.01, 0.04, 0.00) -185: torsion ( 0.587, 3.391, -2.331) ( 0.588, 3.391, -2.331) ( 0.03, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 36.156, -12.903, -16.113) ( 36.157, -12.903, -16.113) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 ( -1.794, 13.571, -14.957) ( -1.790, 13.584, -14.954) ( 0.22, 0.09, 0.02) -185: bond ( -5.047, 12.898, 0.979) ( -5.045, 12.910, 0.979) ( 0.04, 0.09, 0.01) -185: angle ( 6.345, 3.861, -18.227) ( 6.346, 3.862, -18.224) ( 0.03, 0.01, 0.01) -185: torsion ( -2.173, -0.796, -0.702) ( -2.172, -0.796, -0.702) ( 0.02, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.919, -2.393, 2.993) ( -0.919, -2.392, 2.993) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 ( 5.006, 11.117, -16.029) ( 5.019, 11.120, -16.025) ( 0.26, 0.02, 0.02) -185: bond ( 7.392, 0.592, -2.237) ( 7.405, 0.592, -2.236) ( 0.17, 0.01, 0.05) -185: angle (-10.078, 18.633, -28.438) (-10.078, 18.635, -28.435) ( 0.00, 0.01, 0.01) -185: torsion ( 0.198, 2.152, 1.225) ( 0.198, 2.152, 1.225) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.494, -10.259, 13.421) ( 7.494, -10.259, 13.422) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 ( 0.874, 5.631, -19.225) ( 0.880, 5.637, -19.217) ( 0.47, 0.09, 0.05) -185: bond ( -6.958, -6.497, -10.205) ( -6.955, -6.494, -10.198) ( 0.05, 0.05, 0.07) -185: angle ( 6.830, 14.880, -14.137) ( 6.831, 14.882, -14.136) ( 0.02, 0.01, 0.01) -185: torsion ( 0.986, -0.661, -0.252) ( 0.986, -0.661, -0.252) ( 0.04, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.017, -2.090, 5.369) ( 0.017, -2.090, 5.369) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 (162.332, -31.360, 165.767) (162.312, -31.329, 165.841) ( 0.01, 0.10, 0.04) -185: bond ( 20.228, -169.925, 23.926) ( 20.227, -169.904, 23.926) ( 0.00, 0.01, 0.00) -185: angle ( 33.422, 5.569, 11.284) ( 33.427, 5.569, 11.285) ( 0.01, 0.00, 0.01) -185: torsion ( 11.888, -2.850, -30.292) ( 11.888, -2.850, -30.287) ( 0.01, 0.00, 0.01) -185: oop ( 0.236, -0.056, -0.599) ( 0.210, -0.050, -0.533) ( 0.62, 0.03, 3.94) -185: vdw ( 96.558, 135.903, 161.448) ( 96.559, 135.906, 161.451) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 54 ( 6.868, -11.480, 4.680) ( 6.872, -11.467, 4.683) ( 0.07, 0.11, 0.06) -185: bond ( -3.346, -9.614, -0.475) ( -3.344, -9.602, -0.475) ( 0.05, 0.13, 0.00) -185: angle ( 4.186, -1.551, 1.860) ( 4.189, -1.551, 1.862) ( 0.07, 0.02, 0.12) -185: torsion ( -0.343, 0.074, 0.922) ( -0.343, 0.074, 0.923) ( 0.00, 0.00, 0.05) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.371, -0.389, 2.373) ( 6.371, -0.389, 2.373) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 55 ( 3.014, 2.398, 11.667) ( 3.022, 2.404, 11.675) ( 0.24, 0.24, 0.06) -185: bond ( -6.207, 5.487, 6.557) ( -6.202, 5.491, 6.563) ( 0.08, 0.07, 0.08) -185: angle ( 0.093, -6.009, 5.115) ( 0.096, -6.008, 5.117) ( 0.02, 0.02, 0.03) -185: torsion ( -0.228, -0.987, 0.610) ( -0.228, -0.987, 0.610) ( 0.00, 0.05, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.356, 3.907, -0.615) ( 9.356, 3.907, -0.615) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 56 ( 10.342, -0.931, -8.154) ( 10.346, -0.927, -8.142) ( 0.04, 0.42, 0.15) -185: bond ( -0.146, 4.226, -9.796) ( -0.146, 4.229, -9.784) ( 0.00, 0.05, 0.12) -185: angle ( 3.610, -6.420, -2.828) ( 3.614, -6.418, -2.828) ( 0.10, 0.03, 0.01) -185: torsion ( 0.452, -2.813, -1.222) ( 0.452, -2.812, -1.222) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.425, 4.075, 5.692) ( 6.425, 4.075, 5.692) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 57 ( -6.624, -14.288, -2.175) ( -6.621, -14.278, -2.169) ( 0.05, 0.07, 0.31) -185: bond ( 0.989, -14.292, -9.940) ( 0.989, -14.283, -9.936) ( 0.01, 0.07, 0.05) -185: angle ( 8.783, 7.248, -9.549) ( 8.785, 7.249, -9.547) ( 0.03, 0.01, 0.02) -185: torsion ( -9.476, -9.922, 13.320) ( -9.476, -9.922, 13.320) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.919, 2.677, 3.994) ( -6.919, 2.677, 3.994) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 ( 8.994, -1.935, -21.348) ( 9.005, -1.929, -21.345) ( 0.13, 0.30, 0.01) -185: bond ( 12.966, 7.217, -1.458) ( 12.977, 7.220, -1.458) ( 0.08, 0.05, 0.01) -185: angle ( 2.755, -7.423, -12.226) ( 2.756, -7.421, -12.223) ( 0.02, 0.03, 0.02) -185: torsion ( 2.153, -6.788, -14.449) ( 2.153, -6.787, -14.450) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.881, 5.059, 6.785) ( -8.881, 5.059, 6.785) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 ( -8.671, -11.979, -0.173) ( -8.660, -11.973, -0.169) ( 0.13, 0.05, 0.06) -185: bond (-16.832, -10.136, 1.712) (-16.822, -10.133, 1.713) ( 0.06, 0.04, 0.01) -185: angle ( 6.492, -9.808, 5.760) ( 6.493, -9.806, 5.763) ( 0.01, 0.02, 0.05) -185: torsion ( -0.020, -0.277, -1.833) ( -0.020, -0.276, -1.833) ( 0.00, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.689, 8.241, -5.813) ( 1.689, 8.241, -5.813) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 60 ( 0.581, -21.765, 10.171) ( 0.590, -21.757, 10.175) ( 0.53, 0.03, 0.04) -185: bond ( 15.609, -12.895, 6.060) ( 15.617, -12.890, 6.061) ( 0.05, 0.04, 0.02) -185: angle ( -5.964, -6.114, 2.360) ( -5.963, -6.113, 2.363) ( 0.02, 0.02, 0.12) -185: torsion ( -8.008, -7.854, 3.930) ( -8.008, -7.853, 3.930) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.057, 5.099, -2.180) ( -1.057, 5.099, -2.179) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 61 ( 2.912, 13.405, 16.850) ( 2.914, 13.409, 16.863) ( 0.09, 0.03, 0.08) -185: bond ( -1.242, -3.976, 13.089) ( -1.242, -3.975, 13.101) ( 0.01, 0.03, 0.10) -185: angle ( -1.996, 20.852, 6.138) ( -1.994, 20.855, 6.138) ( 0.09, 0.01, 0.00) -185: torsion ( 5.685, -0.198, 0.479) ( 5.686, -0.198, 0.479) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.465, -3.273, -2.855) ( 0.465, -3.273, -2.855) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 62 ( 0.638, 16.986, 4.348) ( 0.648, 16.991, 4.350) ( 0.67, 0.04, 0.06) -185: bond ( 10.808, 6.980, -0.988) ( 10.817, 6.984, -0.988) ( 0.09, 0.06, 0.01) -185: angle ( -6.882, 12.809, 15.223) ( -6.881, 12.811, 15.225) ( 0.01, 0.01, 0.01) -185: torsion ( -2.284, 2.981, -3.935) ( -2.284, 2.981, -3.935) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.004, -5.785, -5.952) ( -1.004, -5.784, -5.952) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 63 ( -5.490, 12.050, 9.477) ( -5.480, 12.057, 9.480) ( 0.17, 0.06, 0.04) -185: bond ( -8.767, 6.776, -2.293) ( -8.759, 6.781, -2.292) ( 0.10, 0.07, 0.03) -185: angle ( 5.404, 14.181, 21.304) ( 5.405, 14.183, 21.306) ( 0.02, 0.01, 0.01) -185: torsion ( -3.779, -3.434, 4.280) ( -3.778, -3.434, 4.281) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.652, -5.474, -13.815) ( 1.652, -5.474, -13.814) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 36 # gradients -185: 1..36 -192/229 Test #185: test_ffuff_1 ..................... Passed 6.88 sec -193/229 Test #194: test_math_1 ...................... Passed 0.87 sec +189/229 Test #194: test_math_1 ...................... Passed 1.16 sec test 195 Start 195: test_math_2 @@ -113062,15 +106028,6 @@ 195: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 195: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 195: Test timeout computed to be: 1500 -test 196 - Start 196: test_math_3 - -196: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "3" -196: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -196: Environment variables: -196: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -196: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -196: Test timeout computed to be: 1500 195: # math: repeating each test 1000 times 195: # Testing MMFF94 Force Field... 195: # math: entering testArithmeticOperators @@ -121916,1013 +114873,6 @@ 195: ok 8840 195: ok 8841 195: ok 8842 -196: # math: repeating each test 1000 times -196: # Testing MMFF94 Force Field... -196: # math: entering testInversion -196: ok 1 -196: ok 2 -196: ok 3 -196: ok 4 -196: ok 5 -196: ok 6 -196: ok 7 -196: ok 8 -196: ok 9 -196: ok 10 -196: ok 11 -196: ok 12 -196: ok 13 -196: ok 14 -196: ok 15 -196: ok 16 -196: ok 17 -196: ok 18 -196: ok 19 -196: ok 20 -196: ok 21 -196: ok 22 -196: ok 23 -196: ok 24 -196: ok 25 -196: ok 26 -196: ok 27 -196: ok 28 -196: ok 29 -196: ok 30 -196: ok 31 -196: ok 32 -196: ok 33 -196: ok 34 -196: ok 35 -196: ok 36 -196: ok 37 -196: ok 38 -196: ok 39 -196: ok 40 -196: ok 41 -196: ok 42 -196: ok 43 -196: ok 44 -196: ok 45 -196: ok 46 -196: ok 47 -196: ok 48 -196: ok 49 -196: ok 50 -196: ok 51 -196: ok 52 -196: ok 53 -196: ok 54 -196: ok 55 -196: ok 56 -196: ok 57 -196: ok 58 -196: ok 59 -196: ok 60 -196: ok 61 -196: ok 62 -196: ok 63 -196: ok 64 -196: ok 65 -196: ok 66 -196: ok 67 -196: ok 68 -196: ok 69 -196: ok 70 -196: ok 71 -196: ok 72 -196: ok 73 -196: ok 74 -196: ok 75 -196: ok 76 -196: ok 77 -196: ok 78 -196: ok 79 -196: ok 80 -196: ok 81 -196: ok 82 -196: ok 83 -196: ok 84 -196: ok 85 -196: ok 86 -196: ok 87 -196: ok 88 -196: ok 89 -196: ok 90 -196: ok 91 -196: ok 92 -196: ok 93 -196: ok 94 -196: ok 95 -196: ok 96 -196: ok 97 -196: ok 98 -196: ok 99 -196: ok 100 -196: ok 101 -196: ok 102 -196: ok 103 -196: ok 104 -196: ok 105 -196: ok 106 -196: ok 107 -196: ok 108 -196: ok 109 -196: ok 110 -196: ok 111 -196: ok 112 -196: ok 113 -196: ok 114 -196: ok 115 -196: ok 116 -196: ok 117 -196: ok 118 -196: ok 119 -196: ok 120 -196: ok 121 -196: ok 122 -196: ok 123 -196: ok 124 -196: ok 125 -196: ok 126 -196: ok 127 -196: ok 128 -196: ok 129 -196: ok 130 -196: ok 131 -196: ok 132 -196: ok 133 -196: ok 134 -196: ok 135 -196: ok 136 -196: ok 137 -196: ok 138 -196: ok 139 -196: ok 140 -196: ok 141 -196: ok 142 -196: ok 143 -196: ok 144 -196: ok 145 -196: ok 146 -196: ok 147 -196: ok 148 -196: ok 149 -196: ok 150 -196: ok 151 -196: ok 152 -196: ok 153 -196: ok 154 -196: ok 155 -196: ok 156 -196: ok 157 -196: ok 158 -196: ok 159 -196: ok 160 -196: ok 161 -196: ok 162 -196: ok 163 -196: ok 164 -196: ok 165 -196: ok 166 -196: ok 167 -196: ok 168 -196: ok 169 -196: ok 170 -196: ok 171 -196: ok 172 -196: ok 173 -196: ok 174 -196: ok 175 -196: ok 176 -196: ok 177 -196: ok 178 -196: ok 179 -196: ok 180 -196: ok 181 -196: ok 182 -196: ok 183 -196: ok 184 -196: ok 185 -196: ok 186 -196: ok 187 -196: ok 188 -196: ok 189 -196: ok 190 -196: ok 191 -196: ok 192 -196: ok 193 -196: ok 194 -196: ok 195 -196: ok 196 -196: ok 197 -196: ok 198 -196: ok 199 -196: ok 200 -196: ok 201 -196: ok 202 -196: ok 203 -196: ok 204 -196: ok 205 -196: ok 206 -196: ok 207 -196: ok 208 -196: ok 209 -196: ok 210 -196: ok 211 -196: ok 212 -196: ok 213 -196: ok 214 -196: ok 215 -196: ok 216 -196: ok 217 -196: ok 218 -196: ok 219 -196: ok 220 -196: ok 221 -196: ok 222 -196: ok 223 -196: ok 224 -196: ok 225 -196: ok 226 -196: ok 227 -196: ok 228 -196: ok 229 -196: ok 230 -196: ok 231 -196: ok 232 -196: ok 233 -196: ok 234 -196: ok 235 -196: ok 236 -196: ok 237 -196: ok 238 -196: ok 239 -196: ok 240 -196: ok 241 -196: ok 242 -196: ok 243 -196: ok 244 -196: ok 245 -196: ok 246 -196: ok 247 -196: ok 248 -196: ok 249 -196: ok 250 -196: ok 251 -196: ok 252 -196: ok 253 -196: ok 254 -196: ok 255 -196: ok 256 -196: ok 257 -196: ok 258 -196: ok 259 -196: ok 260 -196: ok 261 -196: ok 262 -196: ok 263 -196: ok 264 -196: ok 265 -196: ok 266 -196: ok 267 -196: ok 268 -196: ok 269 -196: ok 270 -196: ok 271 -196: ok 272 -196: ok 273 -196: ok 274 -196: ok 275 -196: ok 276 -196: ok 277 -196: ok 278 -196: ok 279 -196: ok 280 -196: ok 281 -196: ok 282 -196: ok 283 -196: ok 284 -196: ok 285 -196: ok 286 -196: ok 287 -196: ok 288 -196: ok 289 -196: ok 290 -196: ok 291 -196: ok 292 -196: ok 293 -196: ok 294 -196: ok 295 -196: ok 296 -196: ok 297 -196: ok 298 -196: ok 299 -196: ok 300 -196: ok 301 -196: ok 302 -196: ok 303 -196: ok 304 -196: ok 305 -196: ok 306 -196: ok 307 -196: ok 308 -196: ok 309 -196: ok 310 -196: ok 311 -196: ok 312 -196: ok 313 -196: ok 314 -196: ok 315 -196: ok 316 -196: ok 317 -196: ok 318 -196: ok 319 -196: ok 320 -196: ok 321 -196: ok 322 -196: ok 323 -196: ok 324 -196: ok 325 -196: ok 326 -196: ok 327 -196: ok 328 -196: ok 329 -196: ok 330 -196: ok 331 -196: ok 332 -196: ok 333 -196: ok 334 -196: ok 335 -196: ok 336 -196: ok 337 -196: ok 338 -196: ok 339 -196: ok 340 -196: ok 341 -196: ok 342 -196: ok 343 -196: ok 344 -196: ok 345 -196: ok 346 -196: ok 347 -196: ok 348 -196: ok 349 -196: ok 350 -196: ok 351 -196: ok 352 -196: ok 353 -196: ok 354 -196: ok 355 -196: ok 356 -196: ok 357 -196: ok 358 -196: ok 359 -196: ok 360 -196: ok 361 -196: ok 362 -196: ok 363 -196: ok 364 -196: ok 365 -196: ok 366 -196: ok 367 -196: ok 368 -196: ok 369 -196: ok 370 -196: ok 371 -196: ok 372 -196: ok 373 -196: ok 374 -196: ok 375 -196: ok 376 -196: ok 377 -196: ok 378 -196: ok 379 -196: ok 380 -196: ok 381 -196: ok 382 -196: ok 383 -196: ok 384 -196: ok 385 -196: ok 386 -196: ok 387 -196: ok 388 -196: ok 389 -196: ok 390 -196: ok 391 -196: ok 392 -196: ok 393 -196: ok 394 -196: ok 395 -196: ok 396 -196: ok 397 -196: ok 398 -196: ok 399 -196: ok 400 -196: ok 401 -196: ok 402 -196: ok 403 -196: ok 404 -196: ok 405 -196: ok 406 -196: ok 407 -196: ok 408 -196: ok 409 -196: ok 410 -196: ok 411 -196: ok 412 -196: ok 413 -196: ok 414 -196: ok 415 -196: ok 416 -196: ok 417 -196: ok 418 -196: ok 419 -196: ok 420 -196: ok 421 -196: ok 422 -196: ok 423 -196: ok 424 -196: ok 425 -196: ok 426 -196: ok 427 -196: ok 428 -196: ok 429 -196: ok 430 -196: ok 431 -196: ok 432 -196: ok 433 -196: ok 434 -196: ok 435 -196: ok 436 -196: ok 437 -196: ok 438 -196: ok 439 -196: ok 440 -196: ok 441 -196: ok 442 -196: ok 443 -196: ok 444 -196: ok 445 -196: ok 446 -196: ok 447 -196: ok 448 -196: ok 449 -196: ok 450 -196: ok 451 -196: ok 452 -196: ok 453 -196: ok 454 -196: ok 455 -196: ok 456 -196: ok 457 -196: ok 458 -196: ok 459 -196: ok 460 -196: ok 461 -196: ok 462 -196: ok 463 -196: ok 464 -196: ok 465 -196: ok 466 -196: ok 467 -196: ok 468 -196: ok 469 -196: ok 470 -196: ok 471 -196: ok 472 -196: ok 473 -196: ok 474 -196: ok 475 -196: ok 476 -196: ok 477 -196: ok 478 -196: ok 479 -196: ok 480 -196: ok 481 -196: ok 482 -196: ok 483 -196: ok 484 -196: ok 485 -196: ok 486 -196: ok 487 -196: ok 488 -196: ok 489 -196: ok 490 -196: ok 491 -196: ok 492 -196: ok 493 -196: ok 494 -196: ok 495 -196: ok 496 -196: ok 497 -196: ok 498 -196: ok 499 -196: ok 500 -196: ok 501 -196: ok 502 -196: ok 503 -196: ok 504 -196: ok 505 -196: ok 506 -196: ok 507 -196: ok 508 -196: ok 509 -196: ok 510 -196: ok 511 -196: ok 512 -196: ok 513 -196: ok 514 -196: ok 515 -196: ok 516 -196: ok 517 -196: ok 518 -196: ok 519 -196: ok 520 -196: ok 521 -196: ok 522 -196: ok 523 -196: ok 524 -196: ok 525 -196: ok 526 -196: ok 527 -196: ok 528 -196: ok 529 -196: ok 530 -196: ok 531 -196: ok 532 -196: ok 533 -196: ok 534 -196: ok 535 -196: ok 536 -196: ok 537 -196: ok 538 -196: ok 539 -196: ok 540 -196: ok 541 -196: ok 542 -196: ok 543 -196: ok 544 -196: ok 545 -196: ok 546 -196: ok 547 -196: ok 548 -196: ok 549 -196: ok 550 -196: ok 551 -196: ok 552 -196: ok 553 -196: ok 554 -196: ok 555 -196: ok 556 -196: ok 557 -196: ok 558 -196: ok 559 -196: ok 560 -196: ok 561 -196: ok 562 -196: ok 563 -196: ok 564 -196: ok 565 -196: ok 566 -196: ok 567 -196: ok 568 -196: ok 569 -196: ok 570 -196: ok 571 -196: ok 572 -196: ok 573 -196: ok 574 -196: ok 575 -196: ok 576 -196: ok 577 -196: ok 578 -196: ok 579 -196: ok 580 -196: ok 581 -196: ok 582 -196: ok 583 -196: ok 584 -196: ok 585 -196: ok 586 -196: ok 587 -196: ok 588 -196: ok 589 -196: ok 590 -196: ok 591 -196: ok 592 -196: ok 593 -196: ok 594 -196: ok 595 -196: ok 596 -196: ok 597 -196: ok 598 -196: ok 599 -196: ok 600 -196: ok 601 -196: ok 602 -196: ok 603 -196: ok 604 -196: ok 605 -196: ok 606 -196: ok 607 -196: ok 608 -196: ok 609 -196: ok 610 -196: ok 611 -196: ok 612 -196: ok 613 -196: ok 614 -196: ok 615 -196: ok 616 -196: ok 617 -196: ok 618 -196: ok 619 -196: ok 620 -196: ok 621 -196: ok 622 -196: ok 623 -196: ok 624 -196: ok 625 -196: ok 626 -196: ok 627 -196: ok 628 -196: ok 629 -196: ok 630 -196: ok 631 -196: ok 632 -196: ok 633 -196: ok 634 -196: ok 635 -196: ok 636 -196: ok 637 -196: ok 638 -196: ok 639 -196: ok 640 -196: ok 641 -196: ok 642 -196: ok 643 -196: ok 644 -196: ok 645 -196: ok 646 -196: ok 647 -196: ok 648 -196: ok 649 -196: ok 650 -196: ok 651 -196: ok 652 -196: ok 653 -196: ok 654 -196: ok 655 -196: ok 656 -196: ok 657 -196: ok 658 -196: ok 659 -196: ok 660 -196: ok 661 -196: ok 662 -196: ok 663 -196: ok 664 -196: ok 665 -196: ok 666 -196: ok 667 -196: ok 668 -196: ok 669 -196: ok 670 -196: ok 671 -196: ok 672 -196: ok 673 -196: ok 674 -196: ok 675 -196: ok 676 -196: ok 677 -196: ok 678 -196: ok 679 -196: ok 680 -196: ok 681 -196: ok 682 -196: ok 683 -196: ok 684 -196: ok 685 -196: ok 686 -196: ok 687 -196: ok 688 -196: ok 689 -196: ok 690 -196: ok 691 -196: ok 692 -196: ok 693 -196: ok 694 -196: ok 695 -196: ok 696 -196: ok 697 -196: ok 698 -196: ok 699 -196: ok 700 -196: ok 701 -196: ok 702 -196: ok 703 -196: ok 704 -196: ok 705 -196: ok 706 -196: ok 707 -196: ok 708 -196: ok 709 -196: ok 710 -196: ok 711 -196: ok 712 -196: ok 713 -196: ok 714 -196: ok 715 -196: ok 716 -196: ok 717 -196: ok 718 -196: ok 719 -196: ok 720 -196: ok 721 -196: ok 722 -196: ok 723 -196: ok 724 -196: ok 725 -196: ok 726 -196: ok 727 -196: ok 728 -196: ok 729 -196: ok 730 -196: ok 731 -196: ok 732 -196: ok 733 -196: ok 734 -196: ok 735 -196: ok 736 -196: ok 737 -196: ok 738 -196: ok 739 -196: ok 740 -196: ok 741 -196: ok 742 -196: ok 743 -196: ok 744 -196: ok 745 -196: ok 746 -196: ok 747 -196: ok 748 -196: ok 749 -196: ok 750 -196: ok 751 -196: ok 752 -196: ok 753 -196: ok 754 -196: ok 755 -196: ok 756 -196: ok 757 -196: ok 758 -196: ok 759 -196: ok 760 -196: ok 761 -196: ok 762 -196: ok 763 -196: ok 764 -196: ok 765 -196: ok 766 -196: ok 767 -196: ok 768 -196: ok 769 -196: ok 770 -196: ok 771 -196: ok 772 -196: ok 773 -196: ok 774 -196: ok 775 -196: ok 776 -196: ok 777 -196: ok 778 -196: ok 779 -196: ok 780 -196: ok 781 -196: ok 782 -196: ok 783 -196: ok 784 -196: ok 785 -196: ok 786 -196: ok 787 -196: ok 788 -196: ok 789 -196: ok 790 -196: ok 791 -196: ok 792 -196: ok 793 -196: ok 794 -196: ok 795 -196: ok 796 -196: ok 797 -196: ok 798 -196: ok 799 -196: ok 800 -196: ok 801 -196: ok 802 -196: ok 803 -196: ok 804 -196: ok 805 -196: ok 806 -196: ok 807 -196: ok 808 -196: ok 809 -196: ok 810 -196: ok 811 -196: ok 812 -196: ok 813 -196: ok 814 -196: ok 815 -196: ok 816 -196: ok 817 -196: ok 818 -196: ok 819 -196: ok 820 -196: ok 821 -196: ok 822 -196: ok 823 -196: ok 824 -196: ok 825 -196: ok 826 -196: ok 827 -196: ok 828 -196: ok 829 -196: ok 830 -196: ok 831 -196: ok 832 -196: ok 833 -196: ok 834 -196: ok 835 -196: ok 836 -196: ok 837 -196: ok 838 -196: ok 839 -196: ok 840 -196: ok 841 -196: ok 842 -196: ok 843 -196: ok 844 -196: ok 845 -196: ok 846 -196: ok 847 -196: ok 848 -196: ok 849 -196: ok 850 -196: ok 851 -196: ok 852 -196: ok 853 -196: ok 854 -196: ok 855 -196: ok 856 -196: ok 857 -196: ok 858 -196: ok 859 -196: ok 860 -196: ok 861 -196: ok 862 -196: ok 863 -196: ok 864 -196: ok 865 -196: ok 866 -196: ok 867 -196: ok 868 -196: ok 869 -196: ok 870 -196: ok 871 -196: ok 872 -196: ok 873 -196: ok 874 -196: ok 875 -196: ok 876 -196: ok 877 -196: ok 878 -196: ok 879 -196: ok 880 -196: ok 881 -196: ok 882 -196: ok 883 -196: ok 884 -196: ok 885 -196: ok 886 -196: ok 887 -196: ok 888 -196: ok 889 -196: ok 890 -196: ok 891 -196: ok 892 -196: ok 893 -196: ok 894 -196: ok 895 -196: ok 896 -196: ok 897 -196: ok 898 -196: ok 899 -196: ok 900 -196: ok 901 -196: ok 902 -196: ok 903 -196: ok 904 -196: ok 905 -196: ok 906 -196: ok 907 -196: ok 908 -196: ok 909 -196: ok 910 -196: ok 911 -196: ok 912 -196: ok 913 -196: ok 914 -196: ok 915 -196: ok 916 -196: ok 917 -196: ok 918 -196: ok 919 -196: ok 920 -196: ok 921 -196: ok 922 -196: ok 923 -196: ok 924 -196: ok 925 -196: ok 926 -196: ok 927 -196: ok 928 -196: ok 929 -196: ok 930 -196: ok 931 -196: ok 932 -196: ok 933 -196: ok 934 -196: ok 935 -196: ok 936 -196: ok 937 -196: ok 938 -196: ok 939 -196: ok 940 -196: ok 941 -196: ok 942 -196: ok 943 -196: ok 944 -196: ok 945 -196: ok 946 -196: ok 947 -196: ok 948 -196: ok 949 -196: ok 950 -196: ok 951 -196: ok 952 -196: ok 953 -196: ok 954 -196: ok 955 -196: ok 956 -196: ok 957 -196: ok 958 -196: ok 959 -196: ok 960 -196: ok 961 -196: ok 962 -196: ok 963 -196: ok 964 -196: ok 965 -196: ok 966 -196: ok 967 -196: ok 968 -196: ok 969 -196: ok 970 -196: ok 971 -196: ok 972 -196: ok 973 -196: ok 974 -196: ok 975 -196: ok 976 -196: ok 977 -196: ok 978 -196: ok 979 -196: ok 980 -196: ok 981 -196: ok 982 -196: ok 983 -196: ok 984 -196: ok 985 -196: ok 986 -196: ok 987 -196: ok 988 -196: ok 989 -196: ok 990 -196: ok 991 -196: ok 992 -196: ok 993 -196: ok 994 -196: ok 995 -196: ok 996 -196: ok 997 -196: ok 998 -196: ok 999 -196: ok 1000 -196: # math: passed testInversion -196: 1..1000 -196: # math: all tests are successful -194/229 Test #196: test_math_3 ...................... Passed 0.13 sec 195: ok 8843 195: ok 8844 195: ok 8845 @@ -128538,15 +120488,6 @@ 195: ok 14453 195: ok 14454 195: ok 14455 -test 197 - Start 197: test_math_4 - -197: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "4" -197: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -197: Environment variables: -197: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -197: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -197: Test timeout computed to be: 1500 195: ok 14456 195: ok 14457 195: ok 14458 @@ -137095,6 +129036,1032 @@ 195: # math: passed testDistancesAnglesOrthogonality 195: 1..23000 195: # math: all tests are successful +190/229 Test #195: test_math_2 ...................... Passed 0.81 sec +test 196 + Start 196: test_math_3 + +196: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "3" +196: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +196: Environment variables: +196: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +196: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +196: Test timeout computed to be: 1500 +196: # math: repeating each test 1000 times +196: # Testing MMFF94 Force Field... +196: # math: entering testInversion +196: ok 1 +196: ok 2 +196: ok 3 +196: ok 4 +196: ok 5 +196: ok 6 +196: ok 7 +196: ok 8 +196: ok 9 +196: ok 10 +196: ok 11 +196: ok 12 +196: ok 13 +196: ok 14 +196: ok 15 +196: ok 16 +196: ok 17 +196: ok 18 +196: ok 19 +196: ok 20 +196: ok 21 +196: ok 22 +196: ok 23 +196: ok 24 +196: ok 25 +196: ok 26 +196: ok 27 +196: ok 28 +196: ok 29 +196: ok 30 +196: ok 31 +196: ok 32 +196: ok 33 +196: ok 34 +196: ok 35 +196: ok 36 +196: ok 37 +196: ok 38 +196: ok 39 +196: ok 40 +196: ok 41 +196: ok 42 +196: ok 43 +196: ok 44 +196: ok 45 +196: ok 46 +196: ok 47 +196: ok 48 +196: ok 49 +196: ok 50 +196: ok 51 +196: ok 52 +196: ok 53 +196: ok 54 +196: ok 55 +196: ok 56 +196: ok 57 +196: ok 58 +196: ok 59 +196: ok 60 +196: ok 61 +196: ok 62 +196: ok 63 +196: ok 64 +196: ok 65 +196: ok 66 +196: ok 67 +196: ok 68 +196: ok 69 +196: ok 70 +196: ok 71 +196: ok 72 +196: ok 73 +196: ok 74 +196: ok 75 +196: ok 76 +196: ok 77 +196: ok 78 +196: ok 79 +196: ok 80 +196: ok 81 +196: ok 82 +196: ok 83 +196: ok 84 +196: ok 85 +196: ok 86 +196: ok 87 +196: ok 88 +196: ok 89 +196: ok 90 +196: ok 91 +196: ok 92 +196: ok 93 +196: ok 94 +196: ok 95 +196: ok 96 +196: ok 97 +196: ok 98 +196: ok 99 +196: ok 100 +196: ok 101 +196: ok 102 +196: ok 103 +196: ok 104 +196: ok 105 +196: ok 106 +196: ok 107 +196: ok 108 +196: ok 109 +196: ok 110 +196: ok 111 +196: ok 112 +196: ok 113 +196: ok 114 +196: ok 115 +196: ok 116 +196: ok 117 +196: ok 118 +196: ok 119 +196: ok 120 +196: ok 121 +196: ok 122 +196: ok 123 +196: ok 124 +196: ok 125 +196: ok 126 +196: ok 127 +196: ok 128 +196: ok 129 +196: ok 130 +196: ok 131 +196: ok 132 +196: ok 133 +196: ok 134 +196: ok 135 +196: ok 136 +196: ok 137 +196: ok 138 +196: ok 139 +196: ok 140 +196: ok 141 +196: ok 142 +196: ok 143 +196: ok 144 +196: ok 145 +196: ok 146 +196: ok 147 +196: ok 148 +196: ok 149 +196: ok 150 +196: ok 151 +196: ok 152 +196: ok 153 +196: ok 154 +196: ok 155 +196: ok 156 +196: ok 157 +196: ok 158 +196: ok 159 +196: ok 160 +196: ok 161 +196: ok 162 +196: ok 163 +196: ok 164 +196: ok 165 +196: ok 166 +196: ok 167 +196: ok 168 +196: ok 169 +196: ok 170 +196: ok 171 +196: ok 172 +196: ok 173 +196: ok 174 +196: ok 175 +196: ok 176 +196: ok 177 +196: ok 178 +196: ok 179 +196: ok 180 +196: ok 181 +196: ok 182 +196: ok 183 +196: ok 184 +196: ok 185 +196: ok 186 +196: ok 187 +196: ok 188 +196: ok 189 +196: ok 190 +196: ok 191 +196: ok 192 +196: ok 193 +196: ok 194 +196: ok 195 +196: ok 196 +196: ok 197 +196: ok 198 +196: ok 199 +196: ok 200 +196: ok 201 +196: ok 202 +196: ok 203 +196: ok 204 +196: ok 205 +196: ok 206 +196: ok 207 +196: ok 208 +196: ok 209 +196: ok 210 +196: ok 211 +196: ok 212 +196: ok 213 +196: ok 214 +196: ok 215 +196: ok 216 +196: ok 217 +196: ok 218 +196: ok 219 +196: ok 220 +196: ok 221 +196: ok 222 +196: ok 223 +196: ok 224 +196: ok 225 +196: ok 226 +196: ok 227 +196: ok 228 +196: ok 229 +196: ok 230 +196: ok 231 +196: ok 232 +196: ok 233 +196: ok 234 +196: ok 235 +196: ok 236 +196: ok 237 +196: ok 238 +196: ok 239 +196: ok 240 +196: ok 241 +196: ok 242 +196: ok 243 +196: ok 244 +196: ok 245 +196: ok 246 +196: ok 247 +196: ok 248 +196: ok 249 +196: ok 250 +196: ok 251 +196: ok 252 +196: ok 253 +196: ok 254 +196: ok 255 +196: ok 256 +196: ok 257 +196: ok 258 +196: ok 259 +196: ok 260 +196: ok 261 +196: ok 262 +196: ok 263 +196: ok 264 +196: ok 265 +196: ok 266 +196: ok 267 +196: ok 268 +196: ok 269 +196: ok 270 +196: ok 271 +196: ok 272 +196: ok 273 +196: ok 274 +196: ok 275 +196: ok 276 +196: ok 277 +196: ok 278 +196: ok 279 +196: ok 280 +196: ok 281 +196: ok 282 +196: ok 283 +196: ok 284 +196: ok 285 +196: ok 286 +196: ok 287 +196: ok 288 +196: ok 289 +196: ok 290 +196: ok 291 +196: ok 292 +196: ok 293 +196: ok 294 +196: ok 295 +196: ok 296 +196: ok 297 +196: ok 298 +196: ok 299 +196: ok 300 +196: ok 301 +196: ok 302 +196: ok 303 +196: ok 304 +196: ok 305 +196: ok 306 +196: ok 307 +196: ok 308 +196: ok 309 +196: ok 310 +196: ok 311 +196: ok 312 +196: ok 313 +196: ok 314 +196: ok 315 +196: ok 316 +196: ok 317 +196: ok 318 +196: ok 319 +196: ok 320 +196: ok 321 +196: ok 322 +196: ok 323 +196: ok 324 +196: ok 325 +196: ok 326 +196: ok 327 +196: ok 328 +196: ok 329 +196: ok 330 +196: ok 331 +196: ok 332 +196: ok 333 +196: ok 334 +196: ok 335 +196: ok 336 +196: ok 337 +196: ok 338 +196: ok 339 +196: ok 340 +196: ok 341 +196: ok 342 +196: ok 343 +196: ok 344 +196: ok 345 +196: ok 346 +196: ok 347 +196: ok 348 +196: ok 349 +196: ok 350 +196: ok 351 +196: ok 352 +196: ok 353 +196: ok 354 +196: ok 355 +196: ok 356 +196: ok 357 +196: ok 358 +196: ok 359 +196: ok 360 +196: ok 361 +196: ok 362 +196: ok 363 +196: ok 364 +196: ok 365 +196: ok 366 +196: ok 367 +196: ok 368 +196: ok 369 +196: ok 370 +196: ok 371 +196: ok 372 +196: ok 373 +196: ok 374 +196: ok 375 +196: ok 376 +196: ok 377 +196: ok 378 +196: ok 379 +196: ok 380 +196: ok 381 +196: ok 382 +196: ok 383 +196: ok 384 +196: ok 385 +196: ok 386 +196: ok 387 +196: ok 388 +196: ok 389 +196: ok 390 +196: ok 391 +196: ok 392 +196: ok 393 +196: ok 394 +196: ok 395 +196: ok 396 +196: ok 397 +196: ok 398 +196: ok 399 +196: ok 400 +196: ok 401 +196: ok 402 +196: ok 403 +196: ok 404 +196: ok 405 +196: ok 406 +196: ok 407 +196: ok 408 +196: ok 409 +196: ok 410 +196: ok 411 +196: ok 412 +196: ok 413 +196: ok 414 +196: ok 415 +196: ok 416 +196: ok 417 +196: ok 418 +196: ok 419 +196: ok 420 +196: ok 421 +196: ok 422 +196: ok 423 +196: ok 424 +196: ok 425 +196: ok 426 +196: ok 427 +196: ok 428 +196: ok 429 +196: ok 430 +196: ok 431 +196: ok 432 +196: ok 433 +196: ok 434 +196: ok 435 +196: ok 436 +196: ok 437 +196: ok 438 +196: ok 439 +196: ok 440 +196: ok 441 +196: ok 442 +196: ok 443 +196: ok 444 +196: ok 445 +196: ok 446 +196: ok 447 +196: ok 448 +196: ok 449 +196: ok 450 +196: ok 451 +196: ok 452 +196: ok 453 +196: ok 454 +196: ok 455 +196: ok 456 +196: ok 457 +196: ok 458 +196: ok 459 +196: ok 460 +196: ok 461 +196: ok 462 +196: ok 463 +196: ok 464 +196: ok 465 +196: ok 466 +196: ok 467 +196: ok 468 +196: ok 469 +196: ok 470 +196: ok 471 +196: ok 472 +196: ok 473 +196: ok 474 +196: ok 475 +196: ok 476 +196: ok 477 +196: ok 478 +196: ok 479 +196: ok 480 +196: ok 481 +196: ok 482 +196: ok 483 +196: ok 484 +196: ok 485 +196: ok 486 +196: ok 487 +196: ok 488 +196: ok 489 +196: ok 490 +196: ok 491 +196: ok 492 +196: ok 493 +196: ok 494 +196: ok 495 +196: ok 496 +196: ok 497 +196: ok 498 +196: ok 499 +196: ok 500 +196: ok 501 +196: ok 502 +196: ok 503 +196: ok 504 +196: ok 505 +196: ok 506 +196: ok 507 +196: ok 508 +196: ok 509 +196: ok 510 +196: ok 511 +196: ok 512 +196: ok 513 +196: ok 514 +196: ok 515 +196: ok 516 +196: ok 517 +196: ok 518 +196: ok 519 +196: ok 520 +196: ok 521 +196: ok 522 +196: ok 523 +196: ok 524 +196: ok 525 +196: ok 526 +196: ok 527 +196: ok 528 +196: ok 529 +196: ok 530 +196: ok 531 +196: ok 532 +196: ok 533 +196: ok 534 +196: ok 535 +196: ok 536 +196: ok 537 +196: ok 538 +196: ok 539 +196: ok 540 +196: ok 541 +196: ok 542 +196: ok 543 +196: ok 544 +196: ok 545 +196: ok 546 +196: ok 547 +196: ok 548 +196: ok 549 +196: ok 550 +196: ok 551 +196: ok 552 +196: ok 553 +196: ok 554 +196: ok 555 +196: ok 556 +196: ok 557 +196: ok 558 +196: ok 559 +196: ok 560 +196: ok 561 +196: ok 562 +196: ok 563 +196: ok 564 +196: ok 565 +196: ok 566 +196: ok 567 +196: ok 568 +196: ok 569 +196: ok 570 +196: ok 571 +196: ok 572 +196: ok 573 +196: ok 574 +196: ok 575 +196: ok 576 +196: ok 577 +196: ok 578 +196: ok 579 +196: ok 580 +196: ok 581 +196: ok 582 +196: ok 583 +196: ok 584 +196: ok 585 +196: ok 586 +196: ok 587 +196: ok 588 +196: ok 589 +196: ok 590 +196: ok 591 +196: ok 592 +196: ok 593 +196: ok 594 +196: ok 595 +196: ok 596 +196: ok 597 +196: ok 598 +196: ok 599 +196: ok 600 +196: ok 601 +196: ok 602 +196: ok 603 +196: ok 604 +196: ok 605 +196: ok 606 +196: ok 607 +196: ok 608 +196: ok 609 +196: ok 610 +196: ok 611 +196: ok 612 +196: ok 613 +196: ok 614 +196: ok 615 +196: ok 616 +196: ok 617 +196: ok 618 +196: ok 619 +196: ok 620 +196: ok 621 +196: ok 622 +196: ok 623 +196: ok 624 +196: ok 625 +196: ok 626 +196: ok 627 +196: ok 628 +196: ok 629 +196: ok 630 +196: ok 631 +196: ok 632 +196: ok 633 +196: ok 634 +196: ok 635 +196: ok 636 +196: ok 637 +196: ok 638 +196: ok 639 +196: ok 640 +196: ok 641 +196: ok 642 +196: ok 643 +196: ok 644 +196: ok 645 +196: ok 646 +196: ok 647 +196: ok 648 +196: ok 649 +196: ok 650 +196: ok 651 +196: ok 652 +196: ok 653 +196: ok 654 +196: ok 655 +196: ok 656 +196: ok 657 +196: ok 658 +196: ok 659 +196: ok 660 +196: ok 661 +196: ok 662 +196: ok 663 +196: ok 664 +196: ok 665 +196: ok 666 +196: ok 667 +196: ok 668 +196: ok 669 +196: ok 670 +196: ok 671 +196: ok 672 +196: ok 673 +196: ok 674 +196: ok 675 +196: ok 676 +196: ok 677 +196: ok 678 +196: ok 679 +196: ok 680 +196: ok 681 +196: ok 682 +196: ok 683 +196: ok 684 +196: ok 685 +196: ok 686 +196: ok 687 +196: ok 688 +196: ok 689 +196: ok 690 +196: ok 691 +196: ok 692 +196: ok 693 +196: ok 694 +196: ok 695 +196: ok 696 +196: ok 697 +196: ok 698 +196: ok 699 +196: ok 700 +196: ok 701 +196: ok 702 +196: ok 703 +196: ok 704 +196: ok 705 +196: ok 706 +196: ok 707 +196: ok 708 +196: ok 709 +196: ok 710 +196: ok 711 +196: ok 712 +196: ok 713 +196: ok 714 +196: ok 715 +196: ok 716 +196: ok 717 +196: ok 718 +196: ok 719 +196: ok 720 +196: ok 721 +196: ok 722 +196: ok 723 +196: ok 724 +196: ok 725 +196: ok 726 +196: ok 727 +196: ok 728 +196: ok 729 +196: ok 730 +196: ok 731 +196: ok 732 +196: ok 733 +196: ok 734 +196: ok 735 +196: ok 736 +196: ok 737 +196: ok 738 +196: ok 739 +196: ok 740 +196: ok 741 +196: ok 742 +196: ok 743 +196: ok 744 +196: ok 745 +196: ok 746 +196: ok 747 +196: ok 748 +196: ok 749 +196: ok 750 +196: ok 751 +196: ok 752 +196: ok 753 +196: ok 754 +196: ok 755 +196: ok 756 +196: ok 757 +196: ok 758 +196: ok 759 +196: ok 760 +196: ok 761 +196: ok 762 +196: ok 763 +196: ok 764 +196: ok 765 +196: ok 766 +196: ok 767 +196: ok 768 +196: ok 769 +196: ok 770 +196: ok 771 +196: ok 772 +196: ok 773 +196: ok 774 +196: ok 775 +196: ok 776 +196: ok 777 +196: ok 778 +196: ok 779 +196: ok 780 +196: ok 781 +196: ok 782 +196: ok 783 +196: ok 784 +196: ok 785 +196: ok 786 +196: ok 787 +196: ok 788 +196: ok 789 +196: ok 790 +196: ok 791 +196: ok 792 +196: ok 793 +196: ok 794 +196: ok 795 +196: ok 796 +196: ok 797 +196: ok 798 +196: ok 799 +196: ok 800 +196: ok 801 +196: ok 802 +196: ok 803 +196: ok 804 +196: ok 805 +196: ok 806 +196: ok 807 +196: ok 808 +196: ok 809 +196: ok 810 +196: ok 811 +196: ok 812 +196: ok 813 +196: ok 814 +196: ok 815 +196: ok 816 +196: ok 817 +196: ok 818 +196: ok 819 +196: ok 820 +196: ok 821 +196: ok 822 +196: ok 823 +196: ok 824 +196: ok 825 +196: ok 826 +196: ok 827 +196: ok 828 +196: ok 829 +196: ok 830 +196: ok 831 +196: ok 832 +196: ok 833 +196: ok 834 +196: ok 835 +196: ok 836 +196: ok 837 +196: ok 838 +196: ok 839 +196: ok 840 +196: ok 841 +196: ok 842 +196: ok 843 +196: ok 844 +196: ok 845 +196: ok 846 +196: ok 847 +196: ok 848 +196: ok 849 +196: ok 850 +196: ok 851 +196: ok 852 +196: ok 853 +196: ok 854 +196: ok 855 +196: ok 856 +196: ok 857 +196: ok 858 +196: ok 859 +196: ok 860 +196: ok 861 +196: ok 862 +196: ok 863 +196: ok 864 +196: ok 865 +196: ok 866 +196: ok 867 +196: ok 868 +196: ok 869 +196: ok 870 +196: ok 871 +196: ok 872 +196: ok 873 +196: ok 874 +196: ok 875 +196: ok 876 +196: ok 877 +196: ok 878 +196: ok 879 +196: ok 880 +196: ok 881 +196: ok 882 +196: ok 883 +196: ok 884 +196: ok 885 +196: ok 886 +196: ok 887 +196: ok 888 +196: ok 889 +196: ok 890 +196: ok 891 +196: ok 892 +196: ok 893 +196: ok 894 +196: ok 895 +196: ok 896 +196: ok 897 +196: ok 898 +196: ok 899 +196: ok 900 +196: ok 901 +196: ok 902 +196: ok 903 +196: ok 904 +196: ok 905 +196: ok 906 +196: ok 907 +196: ok 908 +196: ok 909 +196: ok 910 +196: ok 911 +196: ok 912 +196: ok 913 +196: ok 914 +196: ok 915 +196: ok 916 +196: ok 917 +196: ok 918 +196: ok 919 +196: ok 920 +196: ok 921 +196: ok 922 +196: ok 923 +196: ok 924 +196: ok 925 +196: ok 926 +196: ok 927 +196: ok 928 +196: ok 929 +196: ok 930 +196: ok 931 +196: ok 932 +196: ok 933 +196: ok 934 +196: ok 935 +196: ok 936 +196: ok 937 +196: ok 938 +196: ok 939 +196: ok 940 +196: ok 941 +196: ok 942 +196: ok 943 +196: ok 944 +196: ok 945 +196: ok 946 +196: ok 947 +196: ok 948 +196: ok 949 +196: ok 950 +196: ok 951 +196: ok 952 +196: ok 953 +196: ok 954 +196: ok 955 +196: ok 956 +196: ok 957 +196: ok 958 +196: ok 959 +196: ok 960 +196: ok 961 +196: ok 962 +196: ok 963 +196: ok 964 +196: ok 965 +196: ok 966 +196: ok 967 +196: ok 968 +196: ok 969 +196: ok 970 +196: ok 971 +196: ok 972 +196: ok 973 +196: ok 974 +196: ok 975 +196: ok 976 +196: ok 977 +196: ok 978 +196: ok 979 +196: ok 980 +196: ok 981 +196: ok 982 +196: ok 983 +196: ok 984 +196: ok 985 +196: ok 986 +196: ok 987 +196: ok 988 +196: ok 989 +196: ok 990 +196: ok 991 +196: ok 992 +196: ok 993 +196: ok 994 +196: ok 995 +196: ok 996 +196: ok 997 +196: ok 998 +196: ok 999 +196: ok 1000 +196: # math: passed testInversion +196: 1..1000 +196: # math: all tests are successful +191/229 Test #196: test_math_3 ...................... Passed 0.14 sec +test 197 + Start 197: test_math_4 + +197: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "4" +197: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +197: Environment variables: +197: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +197: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +197: Test timeout computed to be: 1500 197: # math: repeating each test 1000 times 197: # Testing MMFF94 Force Field... 197: # math: entering testEigenvalues @@ -141844,7 +134811,6 @@ 197: ok 4744 197: ok 4745 197: ok 4746 -195/229 Test #195: test_math_2 ...................... Passed 0.35 sec 197: ok 4747 197: ok 4748 197: ok 4749 @@ -149440,73 +142406,6 @@ 197: ok 12337 197: ok 12338 197: ok 12339 -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) -183: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) -183: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) -183: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) -183: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) -183: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) -183: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) -183: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) -183: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) -183: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) -183: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) -183: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) -183: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) -183: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) -183: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) -183: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) -183: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) -183: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) -183: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) -183: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) -183: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) -183: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) -183: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) -183: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) -183: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) -183: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) -183: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) -183: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) -183: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 36 # gradients -test 198 - Start 198: test_mol_1 - -198: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "mol" "1" -198: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -198: Environment variables: -198: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -198: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -198: Test timeout computed to be: 1500 197: ok 12340 197: ok 12341 197: ok 12342 @@ -153171,26 +146070,16 @@ 197: # math: passed testEigenvectors 197: 1..16000 197: # math: all tests are successful -196/229 Test #183: test_ffmmff94_5 .................. Passed 146.48 sec -197/229 Test #197: test_math_4 ...................... Passed 0.28 sec -test 199 - Start 199: test_pdbreadfile_1 - -199: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "1" -199: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -199: Environment variables: -199: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -199: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -199: Test timeout computed to be: 1500 -test 200 - Start 200: test_pdbreadfile_2 +192/229 Test #197: test_math_4 ...................... Passed 0.58 sec +test 198 + Start 198: test_mol_1 -200: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "2" -200: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -200: Environment variables: -200: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -200: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -200: Test timeout computed to be: 1500 +198: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "mol" "1" +198: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +198: Environment variables: +198: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +198: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +198: Test timeout computed to be: 1500 198: # Unit tests for OBMol 198: ok 1 198: ok 2 @@ -153201,6 +146090,50 @@ 198: ok 7 198: ok 8 198: ok 9 +182: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) +182: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) +182: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) +182: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) +182: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) +182: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) +182: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) +182: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) +182: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) +182: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) +182: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) +182: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) +182: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) +182: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) +182: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) +182: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) +182: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) +182: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) +182: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) +182: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) +182: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) +182: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) +182: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) +182: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) +182: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) +182: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) +182: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) +182: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) +182: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) +182: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) +182: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) +182: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) +182: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) +182: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) +182: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) +182: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) +182: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) +182: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) +182: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) +182: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) +182: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) +182: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) 198: ok 10 198: ok 11 198: ok 12 @@ -153211,16 +146144,81 @@ 198: ok 14 198: ok 15 0 198: 1..15 -198/229 Test #198: test_mol_1 ....................... Passed 0.39 sec -test 201 - Start 201: test_pdbreadfile_3 +193/229 Test #198: test_mol_1 ....................... Passed 0.56 sec +test 199 + Start 199: test_pdbreadfile_1 -201: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "3" -201: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -201: Environment variables: -201: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -201: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -201: Test timeout computed to be: 1500 +199: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "1" +199: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +199: Environment variables: +199: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +199: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +199: Test timeout computed to be: 1500 +199: # Unit tests for OBMol +199: ok 1 +199: ok 2! +199: ok 3! +199: ok 4! +199: ok 5! +199: ok 6! +199: ok 7! +199: ok 8! +199: 1..6 +194/229 Test #199: test_pdbreadfile_1 ............... Passed 1.15 sec +test 200 + Start 200: test_pdbreadfile_2 + +200: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "2" +200: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +200: Environment variables: +200: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +200: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +200: Test timeout computed to be: 1500 +183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) +183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) +183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) +183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) +183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) +183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) +183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) +183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) +183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) +183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) +183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) +183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) +183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) +183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) +183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) +183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) +183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) +183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) +183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) +183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) +183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) +183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) +183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) +183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) +183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) +183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) +183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file @@ -153385,36 +146383,16 @@ 200: ok 7! 200: ok 8! 200: 1..6 -199/229 Test #200: test_pdbreadfile_2 ............... Passed 0.37 sec -test 202 - Start 202: test_pdbreadfile_4 - -202: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "4" -202: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -202: Environment variables: -202: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -202: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -202: Test timeout computed to be: 1500 -199: # Unit tests for OBMol -199: ok 1 -199: ok 2! -199: ok 3! -199: ok 4! -199: ok 5! -199: ok 6! -199: ok 7! -199: ok 8! -199: 1..6 -200/229 Test #199: test_pdbreadfile_1 ............... Passed 0.41 sec -test 203 - Start 203: test_phmodel_1 +195/229 Test #200: test_pdbreadfile_2 ............... Passed 1.45 sec +test 201 + Start 201: test_pdbreadfile_3 -203: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "phmodel" "1" -203: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -203: Environment variables: -203: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -203: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -203: Test timeout computed to be: 1500 +201: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "3" +201: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +201: Environment variables: +201: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +201: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +201: Test timeout computed to be: 1500 201: # Unit tests for OBMol 201: ok 1 201: ok 2! @@ -153425,16 +146403,16 @@ 201: ok 7! 201: ok 8! 201: 1..6 -201/229 Test #201: test_pdbreadfile_3 ............... Passed 0.38 sec -test 204 - Start 204: test_residue_1 +196/229 Test #201: test_pdbreadfile_3 ............... Passed 1.11 sec +test 202 + Start 202: test_pdbreadfile_4 -204: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "residue" "1" -204: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -204: Environment variables: -204: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -204: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -204: Test timeout computed to be: 1500 +202: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "4" +202: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +202: Environment variables: +202: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +202: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +202: Test timeout computed to be: 1500 202: ============================== 202: *** Open Babel Warning in parseAtomRecord 202: WARNING: Problems reading a PDB file @@ -153599,16 +146577,61 @@ 202: ok 7! 202: ok 8! 202: 1..6 -202/229 Test #202: test_pdbreadfile_4 ............... Passed 0.38 sec -test 205 - Start 205: test_ringtest_1 +197/229 Test #202: test_pdbreadfile_4 ............... Passed 1.20 sec +test 203 + Start 203: test_phmodel_1 -205: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ringtest" "1" -205: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -205: Environment variables: -205: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -205: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -205: Test timeout computed to be: 1500 +203: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "phmodel" "1" +203: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +203: Environment variables: +203: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +203: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +203: Test timeout computed to be: 1500 +181: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) +181: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) +181: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) +181: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) +181: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) +181: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) +181: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) +181: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) +181: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) +181: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) +181: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) +181: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) +181: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) +181: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) +181: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) +181: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) +181: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) +181: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) +181: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) +181: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) +181: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) +181: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) +181: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) +181: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) +181: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) +181: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) +181: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) +181: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) +181: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) +181: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) +181: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) +181: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) +181: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) +181: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) +181: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) +181: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) +181: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) +181: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) +181: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) +181: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) +181: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) +181: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) +181: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) +181: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) 203: # Asp 203: #pH = 1.0 : [NH3+]C(CC(=O)O)C(=O)O 203: ok 1 @@ -153619,7 +146642,6 @@ 203: #pH = 13.0 : NC(CC(=O)[O-])C(=O)[O-] 203: ok 4 203: # Glu -205: # Testing ring perception... 203: #pH = 1.0 : [NH3+]C(CCC(=O)O)C(=O)O 203: ok 5 203: #pH = 4.15 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] @@ -153670,17 +146692,16 @@ 203: #pH = 13.0 : NCC(=O)NCC(=O)[O-] 203: ok 25 203: 1..25 -203/229 Test #203: test_phmodel_1 ................... Passed 0.46 sec -test 206 - Start 206: test_smartstest_1 +198/229 Test #203: test_phmodel_1 ................... Passed 0.72 sec +test 204 + Start 204: test_residue_1 -206: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartstest" "1" -206: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -206: Environment variables: -206: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -206: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -206: Test timeout computed to be: 1500 -206: +204: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "residue" "1" +204: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +204: Environment variables: +204: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +204: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +204: Test timeout computed to be: 1500 204: # Unit tests for OBResidue 204: ok 1 204: ok 2 @@ -153720,16 +146741,17 @@ 204: ok 32 # ALA VAL 204: ok 33 # CYS LEU 204: 1..33 -204/229 Test #204: test_residue_1 ................... Passed 0.38 sec -test 207 - Start 207: test_smartsparse_1 +199/229 Test #204: test_residue_1 ................... Passed 0.73 sec +test 205 + Start 205: test_ringtest_1 -207: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartsparse" "1" -207: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -207: Environment variables: -207: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -207: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -207: Test timeout computed to be: 1500 +205: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ringtest" "1" +205: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +205: Environment variables: +205: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +205: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +205: Test timeout computed to be: 1500 +205: # Testing ring perception... 205: ok 1 # correct ring bond data 205: ok 2 # correct ring bond data 205: ok 3 # correct ring bond data @@ -169414,6 +162436,391 @@ 205: ok 15682 # correct SSSR count 205: ok 15683 # ring membership passed 205: 1..15683 +200/229 Test #205: test_ringtest_1 .................. Passed 1.91 sec +test 206 + Start 206: test_smartstest_1 + +206: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartstest" "1" +206: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +206: Environment variables: +206: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +206: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +206: Test timeout computed to be: 1500 +206: +182: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) +182: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) +182: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) +182: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) +182: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) +182: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) +182: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) +182: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) +182: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) +182: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) +182: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) +182: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) +182: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) +182: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) +182: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) +182: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) +182: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) +182: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) +182: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) +182: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) +182: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) +182: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) +182: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) +182: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) +182: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) +182: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) +182: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) +182: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) +182: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) +182: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) +182: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) +182: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) +182: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) +182: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) +182: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) +182: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) +182: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) +182: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) +182: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) +182: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) +182: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) +182: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) +182: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) +182: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) +182: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) +206: # Testing SMARTS... +206: ok 1 # molecule passed tests +206: ok 2 # molecule passed tests +206: ok 3 # molecule passed tests +206: ok 4 # molecule passed tests +206: ok 5 # molecule passed tests +206: ok 6 # molecule passed tests +206: ok 7 # molecule passed tests +206: ok 8 # molecule passed tests +206: ok 9 # molecule passed tests +206: ok 10 # molecule passed tests +206: ok 11 # molecule passed tests +206: ok 12 # molecule passed tests +206: ok 13 # molecule passed tests +206: ok 14 # molecule passed tests +206: ok 15 # molecule passed tests +206: ok 16 # molecule passed tests +206: ok 17 # molecule passed tests +206: ok 18 # molecule passed tests +206: ok 19 # molecule passed tests +206: ok 20 # molecule passed tests +206: ok 21 # molecule passed tests +206: ok 22 # molecule passed tests +206: ok 23 # molecule passed tests +206: ok 24 # molecule passed tests +206: ok 25 # molecule passed tests +206: ok 26 # molecule passed tests +206: ok 27 # molecule passed tests +206: ok 28 # molecule passed tests +206: ok 29 # molecule passed tests +206: ok 30 # molecule passed tests +206: ok 31 # molecule passed tests +206: ok 32 # molecule passed tests +206: ok 33 # molecule passed tests +206: ok 34 # molecule passed tests +206: ok 35 # molecule passed tests +206: ok 36 # molecule passed tests +206: ok 37 # molecule passed tests +206: ok 38 # molecule passed tests +206: ok 39 # molecule passed tests +206: ok 40 # molecule passed tests +206: ok 41 # molecule passed tests +206: ok 42 # molecule passed tests +206: ok 43 # molecule passed tests +206: ok 44 # molecule passed tests +206: ok 45 # molecule passed tests +206: ok 46 # molecule passed tests +206: ok 47 # molecule passed tests +206: ok 48 # molecule passed tests +206: ok 49 # molecule passed tests +206: ok 50 # molecule passed tests +206: ok 51 # molecule passed tests +206: ok 52 # molecule passed tests +206: ok 53 # molecule passed tests +206: ok 54 # molecule passed tests +206: ok 55 # molecule passed tests +206: ok 56 # molecule passed tests +206: ok 57 # molecule passed tests +206: ok 58 # molecule passed tests +206: ok 59 # molecule passed tests +206: ok 60 # molecule passed tests +206: ok 61 # molecule passed tests +206: ok 62 # molecule passed tests +206: ok 63 # molecule passed tests +206: ok 64 # molecule passed tests +206: ok 65 # molecule passed tests +206: ok 66 # molecule passed tests +206: ok 67 # molecule passed tests +206: ok 68 # molecule passed tests +206: ok 69 # molecule passed tests +206: ok 70 # molecule passed tests +206: ok 71 # molecule passed tests +206: ok 72 # molecule passed tests +206: ok 73 # molecule passed tests +206: ok 74 # molecule passed tests +206: ok 75 # molecule passed tests +206: ok 76 # molecule passed tests +206: ok 77 # molecule passed tests +206: ok 78 # molecule passed tests +206: ok 79 # molecule passed tests +206: ok 80 # molecule passed tests +206: ok 81 # molecule passed tests +206: ok 82 # molecule passed tests +206: ok 83 # molecule passed tests +206: ok 84 # molecule passed tests +206: ok 85 # molecule passed tests +206: ok 86 # molecule passed tests +206: ok 87 # molecule passed tests +206: ok 88 # molecule passed tests +206: ok 89 # molecule passed tests +206: ok 90 # molecule passed tests +206: ok 91 # molecule passed tests +206: ok 92 # molecule passed tests +206: ok 93 # molecule passed tests +206: ok 94 # molecule passed tests +206: ok 95 # molecule passed tests +206: ok 96 # molecule passed tests +206: ok 97 # molecule passed tests +206: ok 98 # molecule passed tests +206: ok 99 # molecule passed tests +206: ok 100 # molecule passed tests +206: ok 101 # molecule passed tests +206: ok 102 # molecule passed tests +206: ok 103 # molecule passed tests +206: ok 104 # molecule passed tests +206: ok 105 # molecule passed tests +206: ok 106 # molecule passed tests +206: ok 107 # molecule passed tests +206: ok 108 # molecule passed tests +206: ok 109 # molecule passed tests +206: ok 110 # molecule passed tests +206: ok 111 # molecule passed tests +206: ok 112 # molecule passed tests +206: ok 113 # molecule passed tests +206: ok 114 # molecule passed tests +206: ok 115 # molecule passed tests +206: ok 116 # molecule passed tests +206: ok 117 # molecule passed tests +206: ok 118 # molecule passed tests +206: ok 119 # molecule passed tests +206: ok 120 # molecule passed tests +206: ok 121 # molecule passed tests +206: ok 122 # molecule passed tests +206: ok 123 # molecule passed tests +206: ok 124 # molecule passed tests +206: ok 125 # molecule passed tests +206: ok 126 # molecule passed tests +206: ok 127 # molecule passed tests +206: ok 128 # molecule passed tests +206: ok 129 # molecule passed tests +206: ok 130 # molecule passed tests +206: ok 131 # molecule passed tests +206: ok 132 # molecule passed tests +206: ok 133 # molecule passed tests +206: ok 134 # molecule passed tests +206: ok 135 # molecule passed tests +206: ok 136 # molecule passed tests +206: ok 137 # molecule passed tests +206: ok 138 # molecule passed tests +206: ok 139 # molecule passed tests +206: ok 140 # molecule passed tests +206: ok 141 # molecule passed tests +206: ok 142 # molecule passed tests +206: ok 143 # molecule passed tests +206: ok 144 # molecule passed tests +206: ok 145 # molecule passed tests +206: ok 146 # molecule passed tests +206: ok 147 # molecule passed tests +206: ok 148 # molecule passed tests +206: ok 149 # molecule passed tests +206: ok 150 # molecule passed tests +206: ok 151 # molecule passed tests +206: ok 152 # molecule passed tests +206: ok 153 # molecule passed tests +206: ok 154 # molecule passed tests +206: ok 155 # molecule passed tests +206: ok 156 # molecule passed tests +206: ok 157 # molecule passed tests +206: ok 158 # molecule passed tests +206: ok 159 # molecule passed tests +206: ok 160 # molecule passed tests +206: ok 161 # molecule passed tests +206: ok 162 # molecule passed tests +206: ok 163 # molecule passed tests +206: ok 164 # molecule passed tests +206: ok 165 # molecule passed tests +206: ok 166 # molecule passed tests +206: ok 167 # molecule passed tests +206: ok 168 # molecule passed tests +206: ok 169 # molecule passed tests +206: ok 170 # molecule passed tests +206: ok 171 # molecule passed tests +206: ok 172 # molecule passed tests +206: ok 173 # molecule passed tests +206: ok 174 # molecule passed tests +206: ok 175 # molecule passed tests +206: ok 176 # molecule passed tests +206: ok 177 # molecule passed tests +206: ok 178 # molecule passed tests +206: ok 179 # molecule passed tests +206: ok 180 # molecule passed tests +206: ok 181 # molecule passed tests +206: ok 182 # molecule passed tests +206: ok 183 # molecule passed tests +206: ok 184 # molecule passed tests +206: ok 185 # molecule passed tests +206: ok 186 # molecule passed tests +206: ok 187 # molecule passed tests +206: ok 188 # molecule passed tests +206: ok 189 # molecule passed tests +206: ok 190 # molecule passed tests +206: ok 191 # molecule passed tests +206: ok 192 # molecule passed tests +206: ok 193 # molecule passed tests +206: ok 194 # molecule passed tests +206: ok 195 # molecule passed tests +206: ok 196 # molecule passed tests +206: ok 197 # molecule passed tests +206: ok 198 # molecule passed tests +206: ok 199 # molecule passed tests +206: ok 200 # molecule passed tests +206: ok 201 # molecule passed tests +206: ok 202 # molecule passed tests +206: ok 203 # molecule passed tests +206: ok 204 # molecule passed tests +206: ok 205 # molecule passed tests +206: ok 206 # molecule passed tests +206: ok 207 # molecule passed tests +206: ok 208 # molecule passed tests +206: ok 209 # molecule passed tests +206: ok 210 # molecule passed tests +206: ok 211 # molecule passed tests +206: ok 212 # molecule passed tests +206: ok 213 # molecule passed tests +206: ok 214 # molecule passed tests +206: ok 215 # molecule passed tests +206: ok 216 # molecule passed tests +206: ok 217 # molecule passed tests +206: ok 218 # molecule passed tests +206: ok 219 # molecule passed tests +206: ok 220 # molecule passed tests +206: ok 221 # molecule passed tests +206: ok 222 # molecule passed tests +206: ok 223 # molecule passed tests +206: ok 224 # molecule passed tests +206: ok 225 # molecule passed tests +206: ok 226 # molecule passed tests +206: ok 227 # molecule passed tests +206: ok 228 # molecule passed tests +206: ok 229 # molecule passed tests +206: ok 230 # molecule passed tests +206: ok 231 # molecule passed tests +206: ok 232 # molecule passed tests +206: ok 233 # molecule passed tests +206: ok 234 # molecule passed tests +206: ok 235 # molecule passed tests +206: ok 236 # molecule passed tests +206: ok 237 # molecule passed tests +206: ok 238 # molecule passed tests +206: ok 239 # molecule passed tests +206: ok 240 # molecule passed tests +206: ok 241 # molecule passed tests +206: ok 242 # molecule passed tests +206: ok 243 # molecule passed tests +206: ok 244 # molecule passed tests +206: ok 245 # molecule passed tests +206: ok 246 # molecule passed tests +206: ok 247 # molecule passed tests +206: ok 248 # molecule passed tests +206: ok 249 # molecule passed tests +206: ok 250 # molecule passed tests +206: ok 251 # molecule passed tests +206: ok 252 # molecule passed tests +206: ok 253 # molecule passed tests +206: ok 254 # molecule passed tests +206: ok 255 # molecule passed tests +206: ok 256 # molecule passed tests +206: ok 257 # molecule passed tests +206: ok 258 # molecule passed tests +206: ok 259 # molecule passed tests +206: ok 260 # molecule passed tests +206: ok 261 # molecule passed tests +206: ok 262 # molecule passed tests +206: ok 263 # molecule passed tests +206: ok 264 # molecule passed tests +206: ok 265 # molecule passed tests +206: ok 266 # molecule passed tests +206: ok 267 # molecule passed tests +206: ok 268 # molecule passed tests +206: ok 269 # molecule passed tests +206: ok 270 # molecule passed tests +206: ok 271 # molecule passed tests +206: ok 272 # molecule passed tests +206: 1..272 +201/229 Test #206: test_smartstest_1 ................ Passed 2.50 sec +test 207 + Start 207: test_smartsparse_1 + +207: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartsparse" "1" +207: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +207: Environment variables: +207: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +207: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +207: Test timeout computed to be: 1500 207: # Testing SMARTS Parsing... 207: ok 1 207: ok 2 @@ -169644,8 +163051,7 @@ 207: ok 227 207: ok 228 207: 1..228 -205/229 Test #205: test_ringtest_1 .................. Passed 0.58 sec -206/229 Test #207: test_smartsparse_1 ............... Passed 0.26 sec +202/229 Test #207: test_smartsparse_1 ............... Passed 0.12 sec test 208 Start 208: test_smilesmatch_1 @@ -169655,193 +163061,7 @@ 208: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 208: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 208: Test timeout computed to be: 1500 -test 209 - Start 209: test_unitcell_1 - -209: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "unitcell" "1" -209: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -209: Environment variables: -209: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -209: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -209: Test timeout computed to be: 1500 208: -209: # Testing unit cell transformations ... -209: 1..12 -209: ok 1 # a distance -209: ok 2 # b distance -209: ok 3 # c distance -209: ok 4 # alpha angle -209: ok 5 # beta angle -209: ok 6 # gamma angle -209: ok 7 # a distance -209: ok 8 # b distance -209: ok 9 # c distance -209: ok 10 # a angle -209: ok 11 # beta angle -209: ok 12 # gamma angle -209: # Testing unit cell coordinate functions ... -209: 13..24 -209: ok 13 # wrapped cartesian x -209: ok 14 # wrapped cartesian y -209: ok 15 # wrapped cartesian z -209: ok 16 # wrapped fractional x -209: ok 17 # wrapped fractional y -209: ok 18 # wrapped fractional z -209: ok 19 # cart2frac x -209: ok 20 # cart2frac y -209: ok 21 # cart2frac z -209: ok 22 # frac2cart x -209: ok 23 # frac2cart y -209: ok 24 # frac2cart z -209: # cell volume 45.64 -209: # lattice type 2 -209: # cell volume 45.64 -209: # lattice type 2 -207/229 Test #209: test_unitcell_1 .................. Passed 0.05 sec -test 210 - Start 210: test_cmlreadfile_1 - -210: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cmlreadfile" "1" -210: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -210: Environment variables: -210: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -210: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -210: Test timeout computed to be: 1500 -206: # Testing SMARTS... -206: ok 1 # molecule passed tests -206: ok 2 # molecule passed tests -206: ok 3 # molecule passed tests -206: ok 4 # molecule passed tests -206: ok 5 # molecule passed tests -206: ok 6 # molecule passed tests -206: ok 7 # molecule passed tests -206: ok 8 # molecule passed tests -206: ok 9 # molecule passed tests -206: ok 10 # molecule passed tests -206: ok 11 # molecule passed tests -206: ok 12 # molecule passed tests -206: ok 13 # molecule passed tests -206: ok 14 # molecule passed tests -206: ok 15 # molecule passed tests -206: ok 16 # molecule passed tests -206: ok 17 # molecule passed tests -206: ok 18 # molecule passed tests -206: ok 19 # molecule passed tests -206: ok 20 # molecule passed tests -206: ok 21 # molecule passed tests -206: ok 22 # molecule passed tests -206: ok 23 # molecule passed tests -206: ok 24 # molecule passed tests -206: ok 25 # molecule passed tests -206: ok 26 # molecule passed tests -206: ok 27 # molecule passed tests -206: ok 28 # molecule passed tests -206: ok 29 # molecule passed tests -206: ok 30 # molecule passed tests -206: ok 31 # molecule passed tests -206: ok 32 # molecule passed tests -206: ok 33 # molecule passed tests -206: ok 34 # molecule passed tests -206: ok 35 # molecule passed tests -206: ok 36 # molecule passed tests -206: ok 37 # molecule passed tests -206: ok 38 # molecule passed tests -206: ok 39 # molecule passed tests -206: ok 40 # molecule passed tests -206: ok 41 # molecule passed tests -206: ok 42 # molecule passed tests -206: ok 43 # molecule passed tests -206: ok 44 # molecule passed tests -206: ok 45 # molecule passed tests -206: ok 46 # molecule passed tests -206: ok 47 # molecule passed tests -206: ok 48 # molecule passed tests -206: ok 49 # molecule passed tests -206: ok 50 # molecule passed tests -206: ok 51 # molecule passed tests -206: ok 52 # molecule passed tests -206: ok 53 # molecule passed tests -206: ok 54 # molecule passed tests -206: ok 55 # molecule passed tests -206: ok 56 # molecule passed tests -206: ok 57 # molecule passed tests -206: ok 58 # molecule passed tests -206: ok 59 # molecule passed tests -206: ok 60 # molecule passed tests -206: ok 61 # molecule passed tests -206: ok 62 # molecule passed tests -206: ok 63 # molecule passed tests -206: ok 64 # molecule passed tests -206: ok 65 # molecule passed tests -206: ok 66 # molecule passed tests -206: ok 67 # molecule passed tests -206: ok 68 # molecule passed tests -206: ok 69 # molecule passed tests -206: ok 70 # molecule passed tests -206: ok 71 # molecule passed tests -206: ok 72 # molecule passed tests -206: ok 73 # molecule passed tests -206: ok 74 # molecule passed tests -206: ok 75 # molecule passed tests -206: ok 76 # molecule passed tests -206: ok 77 # molecule passed tests -206: ok 78 # molecule passed tests -206: ok 79 # molecule passed tests -206: ok 80 # molecule passed tests -206: ok 81 # molecule passed tests -206: ok 82 # molecule passed tests -206: ok 83 # molecule passed tests -206: ok 84 # molecule passed tests -206: ok 85 # molecule passed tests -206: ok 86 # molecule passed tests -206: ok 87 # molecule passed tests -206: ok 88 # molecule passed tests -206: ok 89 # molecule passed tests -206: ok 90 # molecule passed tests -206: ok 91 # molecule passed tests -206: ok 92 # molecule passed tests -206: ok 93 # molecule passed tests -206: ok 94 # molecule passed tests -206: ok 95 # molecule passed tests -206: ok 96 # molecule passed tests -206: ok 97 # molecule passed tests -206: ok 98 # molecule passed tests -206: ok 99 # molecule passed tests -206: ok 100 # molecule passed tests -206: ok 101 # molecule passed tests -206: ok 102 # molecule passed tests -206: ok 103 # molecule passed tests -206: ok 104 # molecule passed tests -206: ok 105 # molecule passed tests -206: ok 106 # molecule passed tests -206: ok 107 # molecule passed tests -206: ok 108 # molecule passed tests -206: ok 109 # molecule passed tests -206: ok 110 # molecule passed tests -206: ok 111 # molecule passed tests -206: ok 112 # molecule passed tests -206: ok 113 # molecule passed tests -206: ok 114 # molecule passed tests -206: ok 115 # molecule passed tests -206: ok 116 # molecule passed tests -206: ok 117 # molecule passed tests -206: ok 118 # molecule passed tests -206: ok 119 # molecule passed tests -206: ok 120 # molecule passed tests -206: ok 121 # molecule passed tests -206: ok 122 # molecule passed tests -206: ok 123 # molecule passed tests -206: ok 124 # molecule passed tests -206: ok 125 # molecule passed tests -206: ok 126 # molecule passed tests -206: ok 127 # molecule passed tests -206: ok 128 # molecule passed tests -206: ok 129 # molecule passed tests -206: ok 130 # molecule passed tests -206: ok 131 # molecule passed tests -206: ok 132 # molecule passed tests -206: ok 133 # molecule passed tests -206: ok 134 # molecule passed tests 208: # Testing SMILES self-matching using SMARTS... 208: ok 1 # SMARTS matched the SMILES molecule 208: ok 2 # SMARTS matched the SMILES molecule @@ -169937,315 +163157,96 @@ 208: ok 92 # SMARTS matched the SMILES molecule 208: ok 93 # SMARTS matched the SMILES molecule 208: ok 94 # SMARTS matched the SMILES molecule -210: # Unit tests for OBMol -210: ok 1 -210: ok 2! -210: ok 3! -210: ok 4! -210: ok 5! -210: 1..5 -208/229 Test #210: test_cmlreadfile_1 ............... Passed 0.37 sec -test 211 - Start 211: inchiSamples.sdf_Test - -211: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf.txt" -211: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -211: Environment variables: -211: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -211: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -211: Test timeout computed to be: 1500 -206: ok 135 # molecule passed tests -206: ok 136 # molecule passed tests -206: ok 137 # molecule passed tests -206: ok 138 # molecule passed tests -206: ok 139 # molecule passed tests -206: ok 140 # molecule passed tests -206: ok 141 # molecule passed tests -206: ok 142 # molecule passed tests -206: ok 143 # molecule passed tests -206: ok 144 # molecule passed tests -206: ok 145 # molecule passed tests -206: ok 146 # molecule passed tests -206: ok 147 # molecule passed tests -206: ok 148 # molecule passed tests -206: ok 149 # molecule passed tests -206: ok 150 # molecule passed tests -206: ok 151 # molecule passed tests -206: ok 152 # molecule passed tests -206: ok 153 # molecule passed tests -206: ok 154 # molecule passed tests -206: ok 155 # molecule passed tests -206: ok 156 # molecule passed tests -206: ok 157 # molecule passed tests -206: ok 158 # molecule passed tests -206: ok 159 # molecule passed tests -206: ok 160 # molecule passed tests -206: ok 161 # molecule passed tests -206: ok 162 # molecule passed tests -206: ok 163 # molecule passed tests -206: ok 164 # molecule passed tests -206: ok 165 # molecule passed tests -206: ok 166 # molecule passed tests -206: ok 167 # molecule passed tests -206: ok 168 # molecule passed tests -206: ok 169 # molecule passed tests -206: ok 170 # molecule passed tests -206: ok 171 # molecule passed tests -206: ok 172 # molecule passed tests -206: ok 173 # molecule passed tests -206: ok 174 # molecule passed tests -206: ok 175 # molecule passed tests -206: ok 176 # molecule passed tests -206: ok 177 # molecule passed tests -206: ok 178 # molecule passed tests -206: ok 179 # molecule passed tests -206: ok 180 # molecule passed tests -206: ok 181 # molecule passed tests -206: ok 182 # molecule passed tests -206: ok 183 # molecule passed tests -206: ok 184 # molecule passed tests -206: ok 185 # molecule passed tests -206: ok 186 # molecule passed tests -206: ok 187 # molecule passed tests -206: ok 188 # molecule passed tests -206: ok 189 # molecule passed tests -206: ok 190 # molecule passed tests -206: ok 191 # molecule passed tests -206: ok 192 # molecule passed tests -206: ok 193 # molecule passed tests -206: ok 194 # molecule passed tests -206: ok 195 # molecule passed tests -206: ok 196 # molecule passed tests -206: ok 197 # molecule passed tests -206: ok 198 # molecule passed tests -206: ok 199 # molecule passed tests -206: ok 200 # molecule passed tests -206: ok 201 # molecule passed tests -206: ok 202 # molecule passed tests -206: ok 203 # molecule passed tests -206: ok 204 # molecule passed tests -206: ok 205 # molecule passed tests -206: ok 206 # molecule passed tests -206: ok 207 # molecule passed tests -206: ok 208 # molecule passed tests -206: ok 209 # molecule passed tests -206: ok 210 # molecule passed tests -206: ok 211 # molecule passed tests -206: ok 212 # molecule passed tests -206: ok 213 # molecule passed tests -206: ok 214 # molecule passed tests -206: ok 215 # molecule passed tests -206: ok 216 # molecule passed tests -206: ok 217 # molecule passed tests -206: ok 218 # molecule passed tests -206: ok 219 # molecule passed tests -206: ok 220 # molecule passed tests -206: ok 221 # molecule passed tests -206: ok 222 # molecule passed tests -206: ok 223 # molecule passed tests -206: ok 224 # molecule passed tests -206: ok 225 # molecule passed tests -206: ok 226 # molecule passed tests -206: ok 227 # molecule passed tests -206: ok 228 # molecule passed tests -206: ok 229 # molecule passed tests -206: ok 230 # molecule passed tests -206: ok 231 # molecule passed tests -206: ok 232 # molecule passed tests -206: ok 233 # molecule passed tests -206: ok 234 # molecule passed tests -206: ok 235 # molecule passed tests -206: ok 236 # molecule passed tests -206: ok 237 # molecule passed tests -206: ok 238 # molecule passed tests -206: ok 239 # molecule passed tests -206: ok 240 # molecule passed tests -206: ok 241 # molecule passed tests -206: ok 242 # molecule passed tests -206: ok 243 # molecule passed tests -206: ok 244 # molecule passed tests -206: ok 245 # molecule passed tests -206: ok 246 # molecule passed tests -206: ok 247 # molecule passed tests -206: ok 248 # molecule passed tests -206: ok 249 # molecule passed tests -206: ok 250 # molecule passed tests -206: ok 251 # molecule passed tests -206: ok 252 # molecule passed tests -206: ok 253 # molecule passed tests -206: ok 254 # molecule passed tests -206: ok 255 # molecule passed tests -206: ok 256 # molecule passed tests -206: ok 257 # molecule passed tests -206: ok 258 # molecule passed tests -206: ok 259 # molecule passed tests -206: ok 260 # molecule passed tests -206: ok 261 # molecule passed tests -206: ok 262 # molecule passed tests -206: ok 263 # molecule passed tests -206: ok 264 # molecule passed tests -206: ok 265 # molecule passed tests -206: ok 266 # molecule passed tests -206: ok 267 # molecule passed tests -206: ok 268 # molecule passed tests -206: ok 269 # molecule passed tests -206: ok 270 # molecule passed tests -206: ok 271 # molecule passed tests -206: ok 272 # molecule passed tests -206: 1..272 -209/229 Test #206: test_smartstest_1 ................ Passed 1.09 sec -test 212 - Start 212: inchiSamplesTechMan.sdf_Test - -212: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf.txt" -212: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -212: Environment variables: -212: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -212: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -212: Test timeout computed to be: 1500 -211: ============================== -211: *** Open Babel Warning in InChI code -211: 2Ferrocene :Accepted unusual valence(s): Fe(10); C(5); C-1(4); -212: ============================== -212: *** Open Babel Warning in InChI code -212: Table04 :Salt was disconnected; -212: ============================== -212: *** Open Babel Warning in InChI code -212: Table09 :Ambiguous stereo: center(s); -212: ============================== -212: *** Open Babel Warning in InChI code -212: Table10 :Ambiguous stereo: center(s) -212: 1..44 -212: # molecules converted -212: ok 1 # InChI matched expected -212: ok 2 # InChI matched expected -212: ok 3 # InChI matched expected -212: ok 4 # InChI matched expected -212: ok 5 # InChI matched expected -212: ok 6 # InChI matched expected -212: ok 7 # InChI matched expected -212: ok 8 # InChI matched expected -212: ok 9 # InChI matched expected -212: ok 10 # InChI matched expected -212: ok 11 # InChI matched expected -212: ok 12 # InChI matched expected -212: ok 13 # InChI matched expected -212: ok 14 # InChI matched expected -212: ok 15 # InChI matched expected -212: ok 16 # InChI matched expected -212: ok 17 # InChI matched expected -212: ok 18 # InChI matched expected -212: ok 19 # InChI matched expected -212: ok 20 # InChI matched expected -212: ok 21 # InChI matched expected -212: ok 22 # InChI matched expected -212: ok 23 # InChI matched expected -212: ok 24 # InChI matched expected -212: ok 25 # InChI matched expected -212: ok 26 # ignored empty InChI -212: ok 27 # InChI matched expected -212: ok 28 # InChI matched expected -212: ok 29 # ignored empty InChI -212: ok 30 # InChI matched expected -212: ok 31 # ignored empty InChI -212: ok 32 # InChI matched expected -212: ok 33 # InChI matched expected -212: ok 34 # ignored empty InChI -212: ok 35 # InChI matched expected -212: ok 36 # InChI matched expected -212: ok 37 # InChI matched expected -212: ok 38 # InChI matched expected -212: ok 39 # ignored empty InChI -212: ok 40 # InChI matched expected -212: ok 41 # InChI matched expected -212: ok 42 # ignored empty InChI -212: ok 43 # ignored empty InChI -212: ok 44 # ignored empty InChI -212: 36 molecules compared -212: # 8 # empty molecules skipped -212: 0 failures -210/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 0.64 sec -test 213 - Start 213: inchiSteffen_PubChem.smi_Test - -213: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi.txt" -213: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -213: Environment variables: -213: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -213: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -213: Test timeout computed to be: 1500 -211: ============================== -211: *** Open Babel Warning in InChI code -211: cancel_charges :Charges neutralized -211: ============================== -211: *** Open Babel Warning in InChI code -211: cuneane :Ambiguous stereo: center(s) -211: ============================== -211: *** Open Babel Warning in InChI code -211: trad :Accepted unusual valence(s): O-1,d(2); H,t(1) -211: 1..41 -211: # molecules converted -211: ok 1 # InChI matched expected -211: ok 2 # InChI matched expected -211: ok 3 # InChI matched expected -211: ok 4 # InChI matched expected -211: ok 5 # InChI matched expected -211: ok 6 # InChI matched expected -211: ok 7 # InChI matched expected -211: ok 8 # InChI matched expected -211: ok 9 # InChI matched expected -211: ok 10 # ignored empty InChI -211: ok 11 # ignored empty InChI -211: ok 12 # ignored empty InChI -211: ok 13 # InChI matched expected -211: ok 14 # InChI matched expected -211: ok 15 # InChI matched expected -211: ok 16 # InChI matched expected -211: ok 17 # InChI matched expected -211: ok 18 # InChI matched expected -211: ok 19 # InChI matched expected -211: ok 20 # InChI matched expected -211: ok 21 # InChI matched expected -211: ok 22 # InChI matched expected -211: ok 23 # InChI matched expected -211: ok 24 # InChI matched expected -211: ok 25 # InChI matched expected -211: ok 26 # InChI matched expected -211: ok 27 # ignored empty InChI -211: ok 28 # ignored empty InChI -211: ok 29 # InChI matched expected -211: ok 30 # InChI matched expected -211: ok 31 # InChI matched expected -211: ok 32 # InChI matched expected -211: ok 33 # InChI matched expected -211: ok 34 # InChI matched expected -211: ok 35 # InChI matched expected -211: ok 36 # InChI matched expected -211: ok 37 # InChI matched expected -211: ok 38 # InChI matched expected -211: ok 39 # InChI matched expected -211: ok 40 # InChI matched expected -211: ok 41 # InChI matched expected -211: 36 molecules compared -211: # 5 # empty molecules skipped -211: 0 failures -211/229 Test #211: inchiSamples.sdf_Test ............ Passed 1.12 sec -test 214 - Start 214: pytest_babel - -214: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_babel.cmake" -214: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -214: Test timeout computed to be: 1500 -213: ============================== -213: *** Open Babel Warning in InChI code -213: #6 :Accepted unusual valence(s): C(3); -213: ============================== -213: *** Open Babel Warning in InChI code -213: #8 :Salt was disconnected; -214: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -213: ============================== -213: *** Open Babel Warning in InChI code -213: #30 :Salt was disconnected; +181: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) +181: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) +181: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) +181: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) +181: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) +181: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) +181: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) +181: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) +181: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) +181: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) +181: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) +181: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) +181: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) +181: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) +181: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) +181: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) +181: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) +181: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) +181: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) +181: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) +181: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) +181: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) +181: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) +181: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) +181: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) +181: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) +181: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) +181: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) +181: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) +181: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) +181: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) +181: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) +181: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) +181: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) +181: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) +182: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) +182: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) +182: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) +182: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) +182: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) +182: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) +182: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) +182: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) +182: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) +182: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) +182: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) +182: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) +182: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) +182: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) +182: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) +182: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) +182: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) +182: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) +182: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) +182: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) +182: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) +182: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) +182: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) +182: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) +182: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) +182: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) +182: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) +182: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) +182: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) +182: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) +182: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) +182: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) +182: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) +182: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) +182: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) 208: ok 95 # SMARTS matched the SMILES molecule 208: ok 96 # SMARTS matched the SMILES molecule 208: ok 97 # SMARTS matched the SMILES molecule @@ -170804,6 +163805,59 @@ 208: ok 650 # SMARTS matched the SMILES molecule 208: ok 651 # SMARTS matched the SMILES molecule 208: ok 652 # SMARTS matched the SMILES molecule +183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) +183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) +183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) +183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) +183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) +183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) +183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) +183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) +183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) +183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) +183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) +183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) +183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) +183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) +183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) +183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) +183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) +183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) +183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) +183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) +183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) +183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) +183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) +183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) +183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) +183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) +183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) +183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) +183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) +183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) +183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) +183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) +183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) +183: ok 2 # gradients +183: ok 3 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- 208: ok 653 # SMARTS matched the SMILES molecule 208: ok 654 # SMARTS matched the SMILES molecule 208: ok 655 # SMARTS matched the SMILES molecule @@ -171147,7 +164201,3385 @@ 208: ok 993 # SMARTS matched the SMILES molecule 208: ok 994 # SMARTS matched the SMILES molecule 208: 1..994 -212/229 Test #208: test_smilesmatch_1 ............... Passed 3.25 sec +203/229 Test #208: test_smilesmatch_1 ............... Passed 8.49 sec +test 209 + Start 209: test_unitcell_1 + +209: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "unitcell" "1" +209: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +209: Environment variables: +209: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +209: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +209: Test timeout computed to be: 1500 +209: # Testing unit cell transformations ... +209: 1..12 +209: ok 1 # a distance +209: ok 2 # b distance +209: ok 3 # c distance +209: ok 4 # alpha angle +209: ok 5 # beta angle +209: ok 6 # gamma angle +209: ok 7 # a distance +209: ok 8 # b distance +209: ok 9 # c distance +209: ok 10 # a angle +209: ok 11 # beta angle +209: ok 12 # gamma angle +209: # Testing unit cell coordinate functions ... +209: 13..24 +209: ok 13 # wrapped cartesian x +209: ok 14 # wrapped cartesian y +209: ok 15 # wrapped cartesian z +209: ok 16 # wrapped fractional x +209: ok 17 # wrapped fractional y +209: ok 18 # wrapped fractional z +209: ok 19 # cart2frac x +209: ok 20 # cart2frac y +209: ok 21 # cart2frac z +209: ok 22 # frac2cart x +209: ok 23 # frac2cart y +209: ok 24 # frac2cart z +209: # cell volume 45.64 +209: # lattice type 2 +209: # cell volume 45.64 +209: # lattice type 2 +204/229 Test #209: test_unitcell_1 .................. Passed 0.08 sec +test 210 + Start 210: test_cmlreadfile_1 + +210: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cmlreadfile" "1" +210: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +210: Environment variables: +210: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +210: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +210: Test timeout computed to be: 1500 +210: # Unit tests for OBMol +210: ok 1 +210: ok 2! +210: ok 3! +210: ok 4! +210: ok 5! +210: 1..5 +205/229 Test #210: test_cmlreadfile_1 ............... Passed 0.42 sec +test 211 + Start 211: inchiSamples.sdf_Test + +211: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf.txt" +211: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +211: Environment variables: +211: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +211: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +211: Test timeout computed to be: 1500 +211: ============================== +211: *** Open Babel Warning in InChI code +211: 2Ferrocene :Accepted unusual valence(s): Fe(10); C(5); C-1(4); +211: ============================== +211: *** Open Babel Warning in InChI code +211: cancel_charges :Charges neutralized +211: ============================== +211: *** Open Babel Warning in InChI code +211: cuneane :Ambiguous stereo: center(s) +211: ============================== +211: *** Open Babel Warning in InChI code +211: trad :Accepted unusual valence(s): O-1,d(2); H,t(1) +211: 1..41 +211: # molecules converted +211: ok 1 # InChI matched expected +211: ok 2 # InChI matched expected +211: ok 3 # InChI matched expected +211: ok 4 # InChI matched expected +211: ok 5 # InChI matched expected +211: ok 6 # InChI matched expected +211: ok 7 # InChI matched expected +211: ok 8 # InChI matched expected +211: ok 9 # InChI matched expected +211: ok 10 # ignored empty InChI +211: ok 11 # ignored empty InChI +211: ok 12 # ignored empty InChI +211: ok 13 # InChI matched expected +211: ok 14 # InChI matched expected +211: ok 15 # InChI matched expected +211: ok 16 # InChI matched expected +211: ok 17 # InChI matched expected +211: ok 18 # InChI matched expected +211: ok 19 # InChI matched expected +211: ok 20 # InChI matched expected +211: ok 21 # InChI matched expected +211: ok 22 # InChI matched expected +211: ok 23 # InChI matched expected +211: ok 24 # InChI matched expected +211: ok 25 # InChI matched expected +211: ok 26 # InChI matched expected +211: ok 27 # ignored empty InChI +211: ok 28 # ignored empty InChI +211: ok 29 # InChI matched expected +211: ok 30 # InChI matched expected +211: ok 31 # InChI matched expected +211: ok 32 # InChI matched expected +211: ok 33 # InChI matched expected +211: ok 34 # InChI matched expected +211: ok 35 # InChI matched expected +211: ok 36 # InChI matched expected +211: ok 37 # InChI matched expected +211: ok 38 # InChI matched expected +211: ok 39 # InChI matched expected +211: ok 40 # InChI matched expected +211: ok 41 # InChI matched expected +211: 36 molecules compared +211: # 5 # empty molecules skipped +211: 0 failures +206/229 Test #211: inchiSamples.sdf_Test ............ Passed 2.78 sec +test 212 + Start 212: inchiSamplesTechMan.sdf_Test + +212: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf.txt" +212: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +212: Environment variables: +212: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +212: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +212: Test timeout computed to be: 1500 +181: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) +181: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) +181: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) +181: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) +181: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) +181: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) +181: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) +181: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) +181: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) +181: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) +181: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) +181: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) +181: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) +181: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) +181: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) +181: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) +181: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) +181: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) +181: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) +181: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) +212: ============================== +212: *** Open Babel Warning in InChI code +212: Table04 :Salt was disconnected; +212: ============================== +212: *** Open Babel Warning in InChI code +212: Table09 :Ambiguous stereo: center(s); +212: ============================== +212: *** Open Babel Warning in InChI code +212: Table10 :Ambiguous stereo: center(s) +212: 1..44 +212: # molecules converted +212: ok 1 # InChI matched expected +212: ok 2 # InChI matched expected +212: ok 3 # InChI matched expected +212: ok 4 # InChI matched expected +212: ok 5 # InChI matched expected +212: ok 6 # InChI matched expected +212: ok 7 # InChI matched expected +212: ok 8 # InChI matched expected +212: ok 9 # InChI matched expected +212: ok 10 # InChI matched expected +212: ok 11 # InChI matched expected +212: ok 12 # InChI matched expected +212: ok 13 # InChI matched expected +212: ok 14 # InChI matched expected +212: ok 15 # InChI matched expected +212: ok 16 # InChI matched expected +212: ok 17 # InChI matched expected +212: ok 18 # InChI matched expected +212: ok 19 # InChI matched expected +212: ok 20 # InChI matched expected +212: ok 21 # InChI matched expected +212: ok 22 # InChI matched expected +212: ok 23 # InChI matched expected +212: ok 24 # InChI matched expected +212: ok 25 # InChI matched expected +212: ok 26 # ignored empty InChI +212: ok 27 # InChI matched expected +212: ok 28 # InChI matched expected +212: ok 29 # ignored empty InChI +212: ok 30 # InChI matched expected +212: ok 31 # ignored empty InChI +212: ok 32 # InChI matched expected +212: ok 33 # InChI matched expected +212: ok 34 # ignored empty InChI +212: ok 35 # InChI matched expected +212: ok 36 # InChI matched expected +212: ok 37 # InChI matched expected +212: ok 38 # InChI matched expected +212: ok 39 # ignored empty InChI +212: ok 40 # InChI matched expected +212: ok 41 # InChI matched expected +212: ok 42 # ignored empty InChI +212: ok 43 # ignored empty InChI +212: ok 44 # ignored empty InChI +212: 36 molecules compared +212: # 8 # empty molecules skipped +212: 0 failures +207/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 1.39 sec +test 213 + Start 213: inchiSteffen_PubChem.smi_Test + +213: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi.txt" +213: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +213: Environment variables: +213: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +213: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +213: Test timeout computed to be: 1500 +213: ============================== +213: *** Open Babel Warning in InChI code +213: #6 :Accepted unusual valence(s): C(3); +213: ============================== +213: *** Open Babel Warning in InChI code +213: #8 :Salt was disconnected; +213: ============================== +213: *** Open Babel Warning in InChI code +213: #30 :Salt was disconnected; +182: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) +182: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) +182: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) +182: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) +182: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) +182: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) +182: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) +182: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) +182: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) +182: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) +182: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) +182: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) +182: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) +182: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) +182: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) +182: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) +182: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) +182: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) +182: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) +182: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) +182: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) +182: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) +182: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) +182: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) +182: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) +182: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) +182: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) +182: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) +182: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) +182: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) +182: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) +182: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) +182: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) +183: 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) +183: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) +183: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) +183: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) +183: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) +183: electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) +183: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) +183: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) +183: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) +183: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) +183: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) +183: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) +183: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) +183: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) +183: electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) +183: 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) +183: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) +183: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) +183: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) +183: electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) +183: 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) +183: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) +183: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) +183: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) +183: electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) +183: 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) +183: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) +183: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) +183: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) +183: electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) +183: 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) +183: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) +183: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) +183: electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) +183: ok 4 # gradients +183: ok 5 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +182: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) +182: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) +182: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) +182: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) +182: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) +182: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) +182: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) +182: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) +182: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) +182: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) +182: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) +182: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) +182: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) +182: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) +182: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: ok 6 # gradients +182: ok 7 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : fizgok.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +181: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) +181: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) +181: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) +181: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) +181: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) +181: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) +181: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) +181: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) +181: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) +181: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) +181: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) +181: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) +181: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) +181: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) +181: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) +181: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) +181: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) +181: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) +181: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) +181: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) +181: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) +181: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) +181: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) +181: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) +181: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) +181: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) +181: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) +181: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) +181: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) +181: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) +181: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) +181: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) +181: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) +181: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) +181: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) +181: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) +183: 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) +183: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) +183: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) +183: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) +183: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) +183: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) +183: electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) +183: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) +183: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) +183: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) +183: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) +183: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) +183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) +183: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) +183: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) +183: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) +183: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) +183: electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) +183: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) +183: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) +183: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) +183: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) +183: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) +183: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) +183: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) +183: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) +183: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) +183: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) +183: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) +183: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) +183: electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) +183: 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20) +183: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) +183: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) +183: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) +181: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) +181: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) +181: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) +181: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) +181: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) +181: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) +181: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) +181: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) +181: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) +181: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) +181: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) +181: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) +181: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) +181: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) +181: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) +181: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) +181: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) +181: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) +181: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) +181: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) +181: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) +181: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) +181: ok 30 # gradients +181: ok 31 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +182: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) +182: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) +182: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) +182: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) +182: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) +182: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) +182: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) +182: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) +182: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) +182: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) +182: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) +182: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) +182: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) +182: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) +182: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) +182: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) +182: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) +182: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) +182: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) +182: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) +182: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) +182: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) +182: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) +182: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) +182: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) +182: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) +182: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) +182: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) +182: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) +182: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) +182: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) +182: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) +182: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) +182: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) +182: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) +182: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) +182: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) +182: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) +182: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) +182: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) +182: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) +182: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) +183: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) +183: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) +183: electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) +183: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) +183: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) +183: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) +183: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) +183: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) +183: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) +183: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) +183: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) +183: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) +183: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) +183: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 6 # gradients +183: ok 7 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +181: 1 ( -0.255, -0.617, 1.068) ( -0.201, -0.530, 0.886) ( 1.38, 5.33, 17.03) +181: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) +181: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) +181: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) +181: torsion ( 0.468, -0.938, -1.518) ( 0.468, -0.938, -1.518) ( 0.00, 0.00, 0.00) +181: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) +181: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) +181: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) +181: 2 ( 0.399, 1.062, -2.385) ( 0.187, 0.693, -1.476) ( 8.42, 34.69, 38.11) +181: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) +181: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) +181: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) +181: torsion ( -0.041, 0.220, 0.015) ( -0.041, 0.220, 0.016) ( 0.00, 0.00, 0.00) +181: oop ( 1.254, 2.136, -5.164) ( 1.034, 1.760, -4.257) (17.50, 17.63, 17.56) +181: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) +181: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) +181: 3 ( 0.099, -0.104, -0.377) ( 0.100, -0.101, -0.376) ( 0.01, 0.03, 0.02) +181: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) +181: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) +181: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) +181: torsion ( -0.213, 0.132, 0.739) ( -0.213, 0.132, 0.739) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 4 ( 0.072, 0.361, -0.277) ( 0.073, 0.362, -0.276) ( 0.01, 0.05, 0.04) +181: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) +181: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) +181: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) +181: torsion ( 0.067, 0.385, -0.305) ( 0.067, 0.385, -0.305) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 ( -0.048, 0.159, 0.077) ( -0.047, 0.160, 0.080) ( 0.00, 0.01, 0.02) +181: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) +181: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) +181: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) +181: torsion ( -0.071, 0.501, 0.170) ( -0.071, 0.501, 0.170) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 6 ( -0.044, -0.320, 0.515) ( 0.046, -0.160, 0.153) ( 0.39, 5.13, 18.69) +181: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) +181: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) +181: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) +182: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) +182: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) +182: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) +182: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) +182: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) +182: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) +182: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) +182: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) +182: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) +182: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) +182: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) +182: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) +182: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) +182: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) +182: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) +182: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) +182: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) +182: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) +182: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) +182: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) +182: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) +182: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) +182: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) +182: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) +182: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) +182: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) +182: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) +182: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) +182: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) +182: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) +182: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) +182: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) +182: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) +182: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) +182: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) +182: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) +182: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) +182: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) +182: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) +182: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) +182: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) +182: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) +182: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) +182: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) +182: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) +183: 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) +183: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) +183: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) +183: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) +183: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) +183: electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) +183: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) +183: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) +183: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) +183: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) +183: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) +183: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) +183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) +183: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) +183: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) +183: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) +183: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) +183: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) +183: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) +183: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) +183: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) +183: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) +183: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) +183: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) +183: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) +183: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) +183: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) +183: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) +183: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) +183: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) +183: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) +183: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) +183: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) +183: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) +183: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) +183: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) +183: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) +183: electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) +183: 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) +183: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) +183: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) +183: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) +183: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) +183: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) +183: electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) +183: ok 8 # gradients +183: ok 9 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +182: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) +182: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) +182: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) +182: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) +182: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) +182: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) +182: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) +182: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) +182: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) +182: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) +182: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) +182: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) +182: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) +182: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) +182: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) +182: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) +182: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) +182: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) +182: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) +182: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) +182: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) +182: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) +182: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) +182: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) +182: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) +182: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) +182: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) +182: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) +182: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) +182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) +182: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) +182: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) +182: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) +182: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) +182: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( 0.145, 0.220, -0.431) ( 0.145, 0.220, -0.431) ( 0.00, 0.00, 0.00) +181: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) +181: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) +181: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) +181: 7 ( -1.084, -2.080, 4.678) ( -0.929, -1.820, 4.094) (14.27, 12.52, 12.48) +181: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) +181: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) +181: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) +181: torsion ( -1.314, -1.588, 4.757) ( -1.314, -1.588, 4.757) ( 0.00, 0.00, 0.01) +181: oop ( -0.890, -1.592, 3.617) ( -0.742, -1.338, 3.031) (13.16, 15.96, 16.21) +181: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) +181: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) +181: 8 ( 0.362, 0.876, -1.744) ( 0.339, 0.818, -1.626) ( 0.81, 5.07, 6.74) +181: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) +181: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) +181: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) +181: torsion ( 0.185, 0.569, -1.322) ( 0.185, 0.569, -1.322) ( 0.00, 0.00, 0.01) +181: oop ( 0.183, 0.439, -0.858) ( 0.158, 0.378, -0.741) ( 0.46, 2.64, 10.05) +181: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) +181: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) +181: 9 ( -0.244, 0.022, -1.499) ( 0.767, 0.942, -1.037) (24.71, 1.98, 30.81) +181: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) +181: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) +181: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) +181: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) +181: oop ( -4.053, -4.498, -2.741) ( -3.047, -3.584, -2.283) (24.82, 20.32, 16.71) +181: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) +181: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) +181: 10 ( -2.185, -5.140, -3.398) ( -2.240, -4.992, -3.264) ( 2.50, 2.89, 3.97) +181: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) +181: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) +181: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) +181: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) +181: oop ( -0.874, -2.291, -1.521) ( -0.933, -2.145, -1.392) ( 5.17, 6.34, 8.45) +181: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) +181: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) +181: 11 ( 3.745, 17.929, 6.367) ( 4.378, 17.893, 6.474) (16.89, 0.20, 1.69) +181: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) +181: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) +181: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) +181: torsion ( 5.606, 14.261, -6.736) ( 5.606, 14.261, -6.736) ( 0.00, 0.00, 0.00) +181: oop ( -1.916, 3.215, 0.391) ( -1.291, 3.177, 0.494) (32.66, 1.18, 4.02) +181: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) +181: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) +181: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) +182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) +182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) +182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) +182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) +182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) +182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) +182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) +182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) +182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) +182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) +182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) +182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) +182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) +182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) +182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) +182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) +182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: ok 8 # gradients +182: ok 9 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : semdix.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +183: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) +183: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) +183: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) +183: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) +183: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) +183: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) +183: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) +183: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) +183: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) +183: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) +183: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) +183: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) +183: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) +183: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) +183: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) +183: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) +183: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) +183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) +183: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) +183: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) +183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) +183: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) +183: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) +181: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) +181: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) +181: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) +181: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) +181: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) +181: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) +181: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) +181: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) +181: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) +181: 14 ( 0.757, -0.748, 0.385) ( -3.436, -5.579, -1.228) (317.23, 361.26, 62.00) +181: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) +181: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) +181: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) +181: torsion ( -1.040, -7.523, 2.789) ( -1.040, -7.523, 2.789) ( 0.01, 0.00, 0.00) +181: oop ( 13.584, 16.275, 6.445) ( 9.386, 11.441, 4.821) (30.90, 29.70, 25.21) +181: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) +181: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) +181: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) +181: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) +181: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) +181: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) +181: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 16 ( -2.859, -3.548, -1.151) ( -0.202, -0.378, -0.176) (92.93, 89.34, 84.72) +181: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) +181: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) +181: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) +181: torsion ( 1.428, 2.859, 0.669) ( 1.428, 2.859, 0.669) ( 0.00, 0.00, 0.00) +181: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) +181: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) +181: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) +181: 17 ( 0.002, 0.044, -0.035) ( 0.007, 0.048, -0.031) ( 0.00, 0.02, 0.02) +181: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) +181: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) +181: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) +181: torsion ( -1.315, -0.128, -0.321) ( -1.315, -0.128, -0.321) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) +182: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) +182: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) +182: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) +182: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) +182: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) +182: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) +182: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) +182: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) +182: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) +182: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) +182: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) +182: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) +182: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) +182: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) +182: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) +182: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) +182: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) +182: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) +182: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) +182: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) +182: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) +182: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) +182: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) +182: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) +182: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) +182: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) +182: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) +182: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) +182: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) +182: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) +182: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) +182: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) +182: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) +183: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) +183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) +183: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) +183: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) +183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) +183: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) +183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) +183: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) +183: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) +183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) +183: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) +183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) +183: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) +183: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) +181: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) +181: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) +181: 18 ( 1.407, -7.885, -2.678) ( 1.645, -7.234, -2.828) (16.96, 8.25, 5.60) +181: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) +181: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) +181: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) +181: torsion ( 2.895, -5.723, 2.052) ( 2.895, -5.723, 2.052) ( 0.00, 0.00, 0.00) +181: oop ( -1.124, -3.995, 0.695) ( -0.890, -3.350, 0.539) (20.81, 16.16, 10.85) +181: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) +181: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) +181: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) +181: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) +181: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) +181: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) +181: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) +181: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) +181: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) +181: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) +181: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 21 ( -0.137, -0.079, 0.370) ( -1.098, -0.257, 1.165) (13.13, 1.41, 29.42) +181: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) +181: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) +181: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) +181: torsion ( -2.717, 0.003, 3.882) ( -2.716, 0.003, 3.882) ( 0.00, 0.00, 0.00) +181: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) +181: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) +181: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) +181: 22 ( -0.007, -0.027, 0.080) ( -0.006, -0.025, 0.082) ( 0.00, 0.00, 0.02) +181: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) +181: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) +181: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) +181: torsion ( -2.347, -0.316, -0.016) ( -2.347, -0.316, -0.016) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) +181: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) +183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +183: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) +183: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) +183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +183: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) +183: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) +183: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 10 # gradients +183: ok 11 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +182: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) +182: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) +182: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) +182: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) +182: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) +182: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) +182: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) +182: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) +182: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) +182: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) +182: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) +182: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) +182: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) +182: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) +182: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) +182: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) +182: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) +182: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) +182: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) +182: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) +182: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) +182: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) +182: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) +182: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) +182: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) +182: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) +182: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) +181: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) +181: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) +181: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) +181: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) +181: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) +181: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) +181: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) +181: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) +181: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) +181: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) +181: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) +181: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) +181: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) +181: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) +181: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) +181: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) +181: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) +181: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) +181: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) +181: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) +181: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) +181: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) +181: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) +181: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) +181: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) +181: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) +183: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) +183: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) +183: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) +183: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) +183: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) +183: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) +183: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) +183: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) +183: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) +183: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) +183: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) +183: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) +183: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) +183: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) +183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) +183: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) +183: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) +183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) +183: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) +183: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) +181: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) +181: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) +181: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) +181: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) +181: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) +181: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) +181: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) +181: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) +181: 31 ( 0.125, 0.139, 0.019) ( 0.600, 0.242, -0.362) ( 5.95, 1.43, 0.73) +181: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) +181: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) +181: torsion ( 0.247, 0.012, -0.130) ( 0.247, 0.012, -0.130) ( 0.00, 0.00, 0.00) +181: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) +181: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) +181: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) +181: ok 32 # gradients +181: ok 33 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +182: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) +182: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) +182: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) +182: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) +182: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) +182: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) +182: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) +182: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) +182: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) +182: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) +182: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) +182: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) +182: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) +182: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) +182: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) +182: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) +182: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) +182: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) +182: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) +182: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) +182: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) +182: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) +183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) +183: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) +183: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) +183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) +183: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) +183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) +183: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) +183: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) +183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) +183: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) +183: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) +183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) +183: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) +183: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) +181: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) +181: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) +181: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) +181: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +181: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) +181: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) +181: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) +181: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) +181: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) +181: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) +181: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) +181: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) +181: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) +181: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) +181: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) +181: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) +181: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) +181: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) +181: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) +181: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) +181: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) +181: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) +181: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) +181: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) +181: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) +181: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) +181: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) +181: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) +181: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) +181: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) +181: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) +181: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) +181: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) +181: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) +181: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) +181: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) +181: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) +181: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) +181: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) +183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +183: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) +183: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) +183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +183: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) +183: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) +183: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 12 # gradients +183: ok 13 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +182: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) +182: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) +182: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) +182: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) +182: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) +182: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) +182: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) +182: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) +182: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) +182: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) +182: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) +182: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) +182: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) +182: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) +182: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) +182: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) +182: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) +182: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) +182: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) +182: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) +182: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) +182: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) +181: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) +181: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) +181: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) +181: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) +181: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) +181: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) +181: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) +181: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) +181: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) +181: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) +181: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) +181: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) +181: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) +181: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) +181: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) +181: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) +181: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) +181: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) +181: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) +181: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) +181: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) +181: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) +181: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) +181: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) +181: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) +181: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) +181: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) +181: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) +181: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) +181: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) +181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) +181: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) +181: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) +183: 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) +183: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) +183: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) +183: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) +183: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) +183: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) +183: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) +183: electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) +183: 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) +183: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) +183: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) +183: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) +183: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) +183: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) +183: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) +183: electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) +183: 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) +183: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) +183: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) +183: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) +183: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) +183: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) +183: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) +183: electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) +183: 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) +183: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) +183: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) +183: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) +183: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) +183: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) +183: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) +183: electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) +183: 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) +183: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) +183: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) +183: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) +183: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) +183: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) +183: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) +183: electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) +183: 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) +183: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) +183: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) +183: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) +182: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) +182: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) +182: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) +182: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) +182: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) +182: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) +182: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) +182: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) +182: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) +182: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) +182: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) +182: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) +182: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) +182: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) +182: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) +182: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) +182: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) +182: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) +182: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) +182: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) +182: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) +182: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: ok 10 # gradients +182: ok 11 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : surdox02.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +181: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) +181: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) +181: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) +181: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) +181: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +181: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) +181: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) +181: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) +181: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) +181: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) +181: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) +181: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) +181: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) +181: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) +181: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) +181: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) +181: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) +181: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) +181: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) +181: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) +181: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) +181: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) +181: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) +181: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) +181: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) +181: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) +181: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) +181: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) +181: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) +181: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) +181: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) +181: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) +181: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) +181: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) +181: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) +181: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) +183: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) +183: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) +183: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) +183: electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) +183: 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) +183: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) +183: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) +183: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) +183: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) +183: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) +183: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) +183: electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) +183: 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) +183: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) +183: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) +183: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) +183: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) +183: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) +183: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) +183: 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) +183: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) +183: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) +183: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) +183: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) +183: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) +183: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) +183: electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) +183: 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) +183: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) +183: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) +183: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) +183: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) +183: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) +183: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) +183: electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) +183: 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) +183: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) +183: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) +183: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) +183: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) +183: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) +183: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) +183: electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) +183: 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) +182: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) +182: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) +182: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) +182: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) +182: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) +182: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) +182: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) +182: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) +182: 2 ( 4.052, 0.153, -9.314) ( 3.390, 0.134, -7.713) (16.34, 0.28, 17.19) +182: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) +182: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) +182: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) +182: torsion ( 1.175, 0.034, -1.921) ( 1.175, 0.034, -1.921) ( 0.01, 0.00, 0.02) +182: oop ( 3.967, 0.165, -9.805) ( 3.300, 0.138, -8.205) (16.80, 0.44, 16.32) +182: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 3 ( -8.105, -1.860, 15.243) ( -7.466, -1.785, 13.960) ( 7.89, 4.01, 8.42) +182: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) +182: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) +182: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) +182: torsion ( -4.535, 0.373, 10.304) ( -4.535, 0.373, 10.304) ( 0.00, 0.00, 0.00) +182: oop ( -4.284, -0.802, 8.672) ( -3.652, -0.736, 7.386) (14.76, 5.30, 14.82) +182: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) +182: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) +182: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) +182: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) +182: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) +182: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) +182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) +182: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) +182: 5 ( 3.820, 0.567, -5.159) ( 3.587, 0.555, -4.838) ( 6.10, 0.68, 6.22) +182: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) +182: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) +182: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) +182: torsion ( 2.813, -0.764, -3.745) ( 2.813, -0.764, -3.745) ( 0.00, 0.00, 0.00) +182: oop ( 1.624, 0.265, -2.204) ( 1.388, 0.253, -1.885) (14.55, 0.34, 14.48) +182: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) +182: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) +182: 6 ( 2.250, 1.416, -5.425) ( 2.135, 1.350, -5.124) ( 5.11, 4.70, 5.54) +182: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) +182: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) +182: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) +182: torsion ( 0.969, 0.522, -5.191) ( 0.969, 0.522, -5.191) ( 0.00, 0.00, 0.00) +182: oop ( 1.003, 0.606, -2.371) ( 0.886, 0.536, -2.071) (11.64, 4.24, 12.66) +182: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) +182: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) +182: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) +182: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) +182: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) +182: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) +182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) +182: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) +182: 8 ( -8.181, 1.288, 15.260) ( -7.542, 1.275, 13.976) ( 7.82, 1.04, 8.42) +182: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) +182: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) +182: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) +182: torsion ( -4.529, -0.723, 10.288) ( -4.529, -0.723, 10.288) ( 0.00, 0.00, 0.00) +182: oop ( -4.291, 0.502, 8.691) ( -3.658, 0.480, 7.404) (14.75, 1.09, 14.81) +182: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) +182: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) +182: 9 ( 3.858, -0.382, -5.148) ( 3.625, -0.380, -4.827) ( 6.04, 0.06, 6.24) +182: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) +182: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) +182: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) +182: torsion ( 2.804, 0.904, -3.721) ( 2.804, 0.904, -3.721) ( 0.00, 0.00, 0.00) +182: oop ( 1.627, -0.183, -2.211) ( 1.390, -0.183, -1.891) (14.53, 0.02, 14.45) +182: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) +182: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) +182: 10 ( 2.285, -1.211, -5.461) ( 2.169, -1.148, -5.158) ( 5.07, 5.24, 5.54) +182: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) +182: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) +182: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) +182: torsion ( 0.973, -0.360, -5.204) ( 0.973, -0.360, -5.204) ( 0.00, 0.00, 0.00) +182: oop ( 1.009, -0.526, -2.388) ( 0.892, -0.466, -2.086) (11.64, 3.15, 12.65) +182: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) +182: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) +182: ok 12 # gradients +182: ok 13 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : valwou.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +181: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) +181: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) +181: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) +181: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) +181: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) +181: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) +181: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) +181: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) +181: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) +181: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) +181: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) +181: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) +181: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) +181: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) +181: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) +181: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +181: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) +181: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) +181: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) +181: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) +181: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) +181: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) +181: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) +181: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) +181: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) +181: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) +181: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) +181: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) +181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) +181: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) +181: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) +181: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) +181: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) +181: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) +181: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) +181: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) +183: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) +183: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) +183: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) +183: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) +183: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) +183: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) +183: electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) +183: 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) +183: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) +183: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) +183: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) +183: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) +183: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) +183: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) +183: electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) +183: 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) +183: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) +183: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) +183: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) +183: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) +183: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) +183: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) +183: electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) +183: 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) +183: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) +183: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) +183: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) +183: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) +183: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) +183: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) +183: electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) +183: 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) +183: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) +183: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) +183: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) +183: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) +183: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) +183: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) +183: electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) +183: 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) +183: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) +183: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) +183: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) +183: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) +183: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) +181: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) +181: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) +181: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) +181: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) +181: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) +181: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) +181: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) +181: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) +181: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) +181: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) +181: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) +181: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) +181: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) +181: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) +181: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) +181: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) +181: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) +181: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 34 # gradients +181: ok 35 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +182: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) +182: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) +182: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) +182: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) +182: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) +182: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) +182: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) +182: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) +182: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) +182: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) +182: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) +182: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) +182: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) +182: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) +182: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) +182: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) +182: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) +182: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) +182: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) +182: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) +182: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) +182: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) +182: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) +182: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) +182: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) +182: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) +182: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) +182: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) +182: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) +182: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) +182: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) +182: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) +182: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) +182: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) +183: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) +183: electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) +183: 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) +183: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) +183: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) +183: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) +183: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) +183: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) +183: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) +183: electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00) +183: 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27) +183: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) +183: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) +183: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) +183: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) +183: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) +183: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) +183: electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00) +183: 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41) +183: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) +183: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) +183: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) +183: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) +183: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) +183: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) +183: electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00) +183: 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54) +183: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) +183: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) +183: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) +183: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) +183: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) +183: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) +183: electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00) +183: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) +183: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) +183: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) +183: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) +183: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) +183: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) +18: 123 +181: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) +181: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) +181: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) +181: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) +181: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) +181: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) +181: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) +181: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) +181: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) +181: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) +181: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) +181: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) +181: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) +181: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) +181: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) +181: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) +181: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) +181: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) +181: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) +181: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) +181: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) +181: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) +181: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) +181: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) +181: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) +181: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) +181: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) +181: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) +181: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) +181: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) +181: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) +181: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) +181: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) +181: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) +17: /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr +182: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) +182: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) +182: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) +182: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) +182: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) +182: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) +182: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) +182: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) +182: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) +182: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) +182: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) +182: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) +182: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) +182: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) +182: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) +182: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) +182: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) +182: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) +182: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) +182: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) +182: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) +182: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) +182: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) +182: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) +182: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) +182: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) +182: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) +182: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) +182: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) +182: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) +182: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) +183: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) +183: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) +183: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) +183: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) +183: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) +183: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) +183: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) +183: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) +183: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) +183: electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) +183: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) +183: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) +183: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) +183: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) +183: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) +183: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) +183: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) +183: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) +183: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) +183: electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) +183: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) +183: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) +183: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) +183: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) +183: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) +183: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) +183: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) +183: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) +183: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) +182: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) +182: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) +182: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) +182: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) +182: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) +182: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) +182: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) +182: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) +182: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) +182: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) +182: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) +182: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) +182: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) +182: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) +182: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) +182: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) +182: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) +182: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) +182: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) +182: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) +182: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) +182: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) +182: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) +182: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) +182: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) +182: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) +182: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) +182: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) +182: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) +182: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) +181: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) +181: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) +181: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) +181: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) +181: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) +181: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) +181: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) +181: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) +181: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) +181: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) +181: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) +181: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) +181: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) +181: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) +181: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) +181: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) +181: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) +181: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) +181: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) +181: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) +181: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) +181: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) +181: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) +181: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) +181: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) +181: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) +181: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) +181: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) +181: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) +181: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) +181: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) +181: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) +181: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) +181: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) +181: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) +183: electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) +183: 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) +183: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) +183: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) +183: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) +183: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) +183: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) +183: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) +183: electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) +183: 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) +183: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) +183: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) +183: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) +183: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) +183: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) +183: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) +183: electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) +183: 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) +183: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) +183: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) +183: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) +183: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) +183: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) +183: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) +183: electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) +183: 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) +183: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) +183: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) +183: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) +183: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) +183: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) +183: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) +183: electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) +183: 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) +183: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) +183: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) +183: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) +183: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) +183: electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) +183: 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) +183: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) +183: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) +183: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) +182: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) +182: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) +182: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) +182: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) +182: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) +182: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) +182: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) +182: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) +182: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) +182: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) +182: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) +182: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) +182: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) +182: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) +182: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) +182: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) +182: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) +182: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) +182: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) +182: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) +182: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) +182: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) +181: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) +181: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) +181: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) +181: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) +181: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) +181: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) +181: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) +181: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) +181: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) +181: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) +181: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) +181: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) +181: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) +181: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) +181: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) +181: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) +181: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) +181: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) +181: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) +181: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) +181: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) +181: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) +181: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) +181: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) +181: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) +181: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) +181: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) +181: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) +181: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) +181: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) +181: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) +181: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) +181: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) +181: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) +181: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) +181: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) +181: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) +181: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) +181: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) +181: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) +181: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) +181: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) +181: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) +181: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) +181: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) +183: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) +183: electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) +183: 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) +183: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) +183: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) +183: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) +183: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) +183: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) +183: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) +183: electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) +183: 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) +183: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) +183: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) +183: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) +183: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) +183: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) +183: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) +183: electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) +183: 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) +183: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) +183: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) +183: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) +183: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) +183: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) +183: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) +183: electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) +183: 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) +183: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) +183: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) +183: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) +183: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) +183: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) +183: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) +183: electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) +183: 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) +183: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) +183: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) +183: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) +183: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) +183: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) +183: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) +183: electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) +182: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) +182: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) +182: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) +182: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) +182: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) +182: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) +182: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) +182: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) +182: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) +182: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) +182: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) +182: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) +182: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) +182: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) +182: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) +182: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) +182: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) +182: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) +182: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) +182: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) +182: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) +182: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) +182: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) +181: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) +181: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) +181: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) +181: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) +181: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) +181: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) +181: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) +181: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) +181: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) +181: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) +181: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) +181: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) +181: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( -6.870, 36.702, -5.681) ( -6.722, 36.693, -6.048) ( 2.15, 0.02, 6.46) +181: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) +181: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) +181: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) +181: torsion ( -0.784, 0.421, 0.854) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) +181: oop ( -0.853, 0.117, 2.254) ( -0.713, 0.098, 1.885) (11.97, 0.23, 16.38) +181: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) +181: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) +181: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) +181: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) +181: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) +181: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) +181: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) +181: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) +181: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) +181: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) +181: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) +181: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) +181: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) +181: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) +181: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) +181: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) +181: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) +181: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) +181: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) +181: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) +183: 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) +183: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) +183: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) +183: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) +183: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) +183: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) +183: electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) +183: 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) +183: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) +183: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) +183: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) +183: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) +183: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) +183: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) +183: electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) +183: 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) +183: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) +183: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) +183: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) +183: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) +183: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) +183: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) +183: electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) +183: 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) +183: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) +183: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) +183: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) +183: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) +183: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) +183: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) +183: electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) +183: 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) +183: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) +183: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) +183: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) +183: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) +183: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) +183: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) +183: electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) +183: 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) +183: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) +183: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) +183: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) +183: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) +182: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) +182: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) +182: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) +182: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) +182: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) +182: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) +182: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) +182: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) +182: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) +182: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) +182: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: ok 14 # gradients +182: ok 15 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : vuwxug.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +181: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) +181: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) +181: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) +181: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) +181: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) +181: electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) +181: 24 (-10.644, 46.320, -7.304) (-10.601, 46.321, -7.383) ( 0.41, 0.00, 1.07) +181: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) +181: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) +181: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) +181: torsion ( -0.033, -0.002, 0.110) ( -0.033, -0.002, 0.110) ( 0.00, 0.00, 0.01) +181: oop ( -0.164, 0.025, 0.425) ( -0.132, 0.020, 0.344) ( 0.53, 0.01, 3.44) +181: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) +181: electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) +181: 25 ( 2.890, -52.759, 7.938) ( 2.866, -52.746, 8.021) ( 0.81, 0.03, 1.05) +181: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) +181: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) +181: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) +181: torsion ( 0.692, -0.055, -1.836) ( 0.692, -0.055, -1.835) ( 0.01, 0.00, 0.06) +181: oop ( 0.204, -0.021, -0.530) ( 0.173, -0.017, -0.449) ( 0.63, 0.01, 4.31) +181: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) +181: electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) +181: 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) +181: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) +181: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) +181: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) +181: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) +181: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) +181: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) +181: electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) +181: 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) +181: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) +181: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) +181: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) +181: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) +181: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) +181: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) +181: electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) +181: 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) +181: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) +181: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) +181: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) +181: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) +181: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) +181: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) +183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) +183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) +183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) +183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) +183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) +183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) +183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) +183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) +183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) +183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) +183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) +183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) +183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) +183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) +183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) +183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) +183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) +183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) +183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) +183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) +183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) +183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) +183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) +183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) +183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) +183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) +183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) +183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) +183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) +182: 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03) +182: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) +182: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) +182: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) +182: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) +182: oop ( 1.651, 0.927, -0.264) ( 1.394, 0.784, -0.232) (15.54, 13.24, 0.84) +182: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) +182: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) +182: 2 ( 4.195, 1.244, -0.194) ( 3.655, 1.086, -0.159) (12.86, 12.64, 0.68) +182: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) +182: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) +182: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) +182: torsion ( 5.123, 1.707, -0.094) ( 5.124, 1.707, -0.094) ( 0.01, 0.00, 0.00) +182: oop ( 3.384, 0.966, -0.184) ( 2.844, 0.804, -0.160) (15.97, 15.69, 0.44) +182: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) +182: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) +182: 3 (-13.485, -5.099, 2.472) (-12.579, -4.741, 2.343) ( 6.72, 7.01, 5.25) +182: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) +182: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) +182: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) +182: torsion (-13.583, -4.422, 0.322) (-13.582, -4.422, 0.322) ( 0.00, 0.00, 0.00) +182: oop ( -6.172, -2.314, 1.085) ( -5.268, -1.962, 0.948) (14.65, 15.20, 12.64) +182: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) +182: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) +182: 4 ( 0.015, 0.009, -0.021) ( 0.130, 0.041, -0.020) ( 0.18, 0.03, 0.00) +182: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) +182: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) +182: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) +182: torsion ( -1.551, -0.406, 0.107) ( -1.551, -0.406, 0.107) ( 0.01, 0.00, 0.00) +182: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) +182: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) +182: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) +182: 5 ( 5.402, 1.718, -1.674) ( 5.102, 1.621, -1.576) ( 5.55, 5.65, 5.91) +182: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) +182: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) +182: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) +182: torsion ( 4.479, 0.424, -0.834) ( 4.479, 0.424, -0.834) ( 0.00, 0.00, 0.00) +182: oop ( 2.303, 0.738, -0.718) ( 2.003, 0.639, -0.623) (13.05, 7.29, 6.82) +182: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) +182: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) +182: 6 ( -4.199, -1.254, 0.172) ( -3.655, -1.086, 0.159) (12.96, 13.38, 0.22) +182: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) +182: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) +182: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) +181: electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) +181: 29 ( 12.410, 3.420, 4.766) ( 12.399, 3.425, 4.814) ( 0.09, 0.14, 1.01) +181: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) +181: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) +181: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) +181: torsion ( -0.049, 0.009, 0.126) ( -0.049, 0.009, 0.127) ( 0.00, 0.00, 0.00) +181: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) +181: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) +181: electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) +181: 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) +181: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) +181: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) +181: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) +181: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) +181: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) +181: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) +181: electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) +181: 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) +181: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) +181: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) +181: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) +181: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) +181: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) +181: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) +181: electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) +181: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) +181: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) +181: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) +181: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) +181: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) +181: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) +181: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) +181: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) +181: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) +181: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) +181: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) +181: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) +183: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) +183: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) +183: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) +183: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) +183: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) +183: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) +183: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) +183: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) +183: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) +183: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) +183: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) +183: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) +183: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) +183: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) +183: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) +183: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) +183: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) +183: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) +183: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) +183: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) +183: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) +183: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) +182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) +182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) +182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) +182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) +182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) +182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) +182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) +182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) +182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) +182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) +182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) +182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) +182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) +182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) +182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) +182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) +182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) +182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) +182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) +182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) +182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) +182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) +182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) +182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) +182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) +182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) +182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) +182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) +182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) +182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) +182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) +182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) +182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) +182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) +182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) +182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) +182: ok 16 # gradients +208/229 Test #182: test_ffmmff94_4 .................. Passed 259.61 sec +test 214 + Start 214: pytest_babel + +214: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_babel.cmake" +214: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +214: Test timeout computed to be: 1500 +214: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +181: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) +181: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) +181: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) +181: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) +181: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) +181: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) +181: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) +181: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) +181: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) +181: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) +181: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) +181: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) +181: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) +181: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) +181: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) +181: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) +181: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) +181: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) +181: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) +181: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) +181: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) +183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) +183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) +183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) +183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) +183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) +183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) +183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) +183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) +183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) +183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) +183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) +183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) +183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) +183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) +183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) +183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) +183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) +183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) +183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) +183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) +183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) +183: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) +183: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) +183: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) +183: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) +183: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) +183: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) +183: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) +183: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) +183: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) +183: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) +183: electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) +183: 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) +183: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) +183: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) +183: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) +183: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) +183: electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) +183: ok 14 # gradients +183: ok 15 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +181: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) +181: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) +181: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) +181: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) +181: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) +181: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) +181: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) +181: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) +181: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) +181: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) +181: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) +181: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) +181: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) +181: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) +181: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) +181: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) +181: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) +181: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) +181: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) +181: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) +181: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) +181: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) +181: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) +181: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) +181: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) +183: 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) +183: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) +183: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) +183: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) +183: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) +183: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) +183: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) +183: electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) +183: 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) +183: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) +183: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) +183: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) +183: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) +183: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) +183: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) +183: electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) +183: 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) +183: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) +183: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) +183: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) +183: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) +183: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) +183: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) +183: electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) +183: 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) +183: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) +183: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) +183: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) +183: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) +183: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) +183: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) +183: electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) +183: 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) +183: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) +183: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) +183: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) +183: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) +183: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) +183: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) +183: electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) +183: 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) +183: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) +183: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) +183: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) +181: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) +181: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) +181: electro ( -2.535, 0.041, 0.419) ( -2.535, 0.041, 0.419) ( 0.00, 0.00, 0.00) +181: 46 ( -0.787, 8.785, 2.088) ( -0.787, 8.791, 2.076) ( 0.06, 0.07, 0.60) +181: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) +181: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) +181: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) +181: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) +181: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) +181: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) +181: electro ( 0.216, -0.076, -0.108) ( 0.216, -0.076, -0.108) ( 0.00, 0.00, 0.00) +181: 47 ( 3.539, -5.729, -2.999) ( 3.540, -5.736, -2.962) ( 0.03, 0.12, 1.22) +181: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) +181: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) +181: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) +181: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) +181: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) +181: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) +181: electro ( 0.548, 2.584, -0.118) ( 0.548, 2.584, -0.118) ( 0.00, 0.00, 0.00) +181: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) +181: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) +181: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) +181: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) +181: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) +181: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) +181: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) +181: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) +181: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) +181: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) +181: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) +181: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) +181: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) +181: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) +183: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) +183: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) +183: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) +183: electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) +183: 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) +183: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) +183: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) +183: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) +183: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) +183: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) +183: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) +183: electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) +183: 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) +183: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) +183: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) +183: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) +183: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) +183: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) +183: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) +183: electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) +183: 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) +183: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) +183: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) +183: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) +183: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) +183: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) +183: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) +183: electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) +183: 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) +183: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) +183: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) +183: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) +183: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) +183: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) +183: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) +183: electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) +183: 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) +183: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) +183: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) +183: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) +183: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) +183: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) +183: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) +183: electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) +183: 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) +181: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) +181: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) +181: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) +181: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) +181: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) +181: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) +181: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 53 ( 15.405, -4.653, 1.433) ( 15.399, -4.646, 1.450) ( 0.04, 0.14, 1.21) +181: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) +181: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) +181: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) +181: torsion ( 0.646, -0.155, -1.646) ( 0.647, -0.155, -1.645) ( 0.00, 0.00, 0.01) +181: oop ( 0.061, -0.014, -0.154) ( 0.054, -0.013, -0.138) ( 0.04, 0.00, 0.26) +181: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) +181: electro ( 2.690, 5.376, -3.118) ( 2.690, 5.375, -3.118) ( 0.00, 0.00, 0.00) +181: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) +181: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) +181: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) +181: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) +181: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) +181: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) +181: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) +181: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) +181: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) +181: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) +181: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) +181: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) +183: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) +183: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) +183: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) +183: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) +183: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) +183: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) +183: electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) +183: 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) +183: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) +183: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) +183: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) +183: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) +183: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) +183: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) +183: electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) +183: 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) +183: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) +183: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) +183: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) +183: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) +183: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) +183: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) +183: electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) +183: 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) +183: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) +183: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) +183: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) +183: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) +183: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) +183: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) +183: electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) +183: 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) +183: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) +183: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) +183: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) +183: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) +183: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) +183: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) +183: electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) +183: 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) +183: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) +183: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) +183: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) +183: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) +181: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) +181: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) +181: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) +181: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) +181: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) +181: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) +181: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) +181: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) +181: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) +181: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) +181: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) +181: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) +181: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) +181: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) +181: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) +181: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) +181: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) +181: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) +181: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) +181: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) +181: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) +181: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) +181: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) +181: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) +181: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) +181: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) +181: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) +181: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 36 # gradients +209/229 Test #181: test_ffmmff94_3 .................. Passed 821.46 sec test 215 Start 215: pytest_sym @@ -171155,6 +167587,562 @@ 215: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 215: Test timeout computed to be: 1500 215: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +183: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) +183: electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00) +183: 18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75) +183: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) +183: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) +183: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) +183: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) +183: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) +183: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) +183: electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00) +183: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) +183: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) +183: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) +183: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) +183: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) +183: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) +183: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) +183: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) +183: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) +183: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) +183: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) +183: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) +183: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) +183: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) +183: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) +183: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) +183: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) +183: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 16 # gradients +183: ok 17 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +183: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +183: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +183: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +183: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +183: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) +183: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) +183: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) +183: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) +183: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) +183: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) +183: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +183: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +183: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +183: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +183: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) +183: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +183: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +183: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +183: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) +183: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +183: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +183: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +183: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +183: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +183: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +183: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +183: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +183: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +183: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +183: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +183: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) +183: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +183: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +183: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +183: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +183: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +183: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) +183: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +183: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +183: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +183: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) +183: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +183: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +183: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +183: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) +183: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +183: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +183: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +183: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +183: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +183: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +183: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +183: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +183: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +183: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) +183: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +183: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +183: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +183: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +183: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +183: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) +183: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +183: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) +183: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) +183: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +183: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +183: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +183: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) +183: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +183: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +183: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +183: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) +183: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +183: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) +183: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +183: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +183: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) +183: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +183: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +183: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +183: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +183: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +183: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) +183: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +183: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +183: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +183: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +183: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +183: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +183: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) +183: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +183: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +183: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) +183: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +183: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) +183: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +183: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +183: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +183: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +183: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +183: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +183: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +183: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) +183: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +183: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) +183: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) +183: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +183: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +183: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) +183: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +183: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +183: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +183: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +183: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +183: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) +183: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) +183: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +183: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +183: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) +183: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +183: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) +183: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +183: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +183: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +183: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +183: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +183: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +183: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +183: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +183: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +183: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +183: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +183: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) +183: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +183: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +183: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +183: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +183: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +183: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +183: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +183: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +183: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +183: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +183: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) +183: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +183: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +183: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) +183: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +183: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) +183: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) +183: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) +183: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) +183: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) +183: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) +183: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) +183: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) +183: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) +183: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +183: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) +183: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) +183: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) +183: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) +183: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +183: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +183: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +183: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) +183: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +183: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +183: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) +183: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +183: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +183: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +183: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) +183: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +183: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) +183: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) +183: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +183: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +183: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +183: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +183: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +183: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) +183: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) +183: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +183: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +183: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) +183: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +183: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) +183: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) +183: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) +183: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) +183: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +183: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +183: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) +183: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +183: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) +183: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) +183: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) +183: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) +183: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) +183: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) +183: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) +183: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) +183: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) +183: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) +183: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) +183: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) +183: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) +183: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +183: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) +183: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) +183: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) +183: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) +183: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +183: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) +183: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) +183: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +183: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) +183: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +183: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) +183: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) +183: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) +183: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) +183: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) +183: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) +183: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) +183: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) +183: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) +183: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) +183: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) +183: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) +183: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) +183: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) +183: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) +183: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) +183: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) +183: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 18 # gradients +183: ok 19 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- 214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:7: SyntaxWarning: invalid escape sequence '\P' 214: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake 214: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbabel.py:101: SyntaxWarning: invalid escape sequence '\d' @@ -171167,11 +168155,11 @@ 214: self.stderr = io.open(errread, 'rb', bufsize) 214: ...... 214: ---------------------------------------------------------------------- -214: Ran 13 tests in 34.844s +214: Ran 13 tests in 100.137s 214: 214: OK 214: -213/229 Test #214: pytest_babel ..................... Passed 35.60 sec +210/229 Test #214: pytest_babel ..................... Passed 102.78 sec test 216 Start 216: pytest_smartssym @@ -171179,6 +168167,208 @@ 216: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 216: Test timeout computed to be: 1500 216: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +183: 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) +183: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) +183: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) +183: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) +183: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) +183: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) +183: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) +183: electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) +183: 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) +183: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) +183: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) +183: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) +183: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) +183: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) +183: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) +183: electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) +183: 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) +183: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) +183: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) +183: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) +183: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) +183: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) +183: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) +183: electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) +183: 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) +183: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) +183: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) +183: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) +183: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) +183: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) +183: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) +183: electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) +183: 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) +183: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) +183: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) +183: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) +183: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) +183: electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) +183: 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) +183: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) +183: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) +183: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) +18: Ethanol +183: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) +183: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) +183: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) +183: electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) +183: 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) +183: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) +183: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) +183: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) +183: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) +183: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) +183: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) +183: electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) +183: 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) +183: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) +183: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) +183: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) +183: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) +183: electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) +183: 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) +183: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) +183: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) +183: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) +183: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) +183: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) +183: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) +183: electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) +183: 10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25) +183: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) +183: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) +183: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) +183: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) +183: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) +183: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) +183: electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00) +183: 11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13) +183: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) +183: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) +183: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) +183: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) +183: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) +183: electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) +183: 12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78) +183: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) +183: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) +183: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) +183: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) +183: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) +183: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) +183: electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00) +183: 13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79) +183: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) +183: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) +183: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) +183: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) +183: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) +183: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) +183: electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00) +183: 14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53) +183: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) +183: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) +183: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) +183: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) +183: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) +183: electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00) +183: 15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50) +183: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) +183: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) +183: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) +183: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) +183: electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) +183: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) +183: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) +183: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) +183: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) +183: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) +183: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) +183: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) +183: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) +183: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) +183: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) +183: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) +183: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) +183: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) +183: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) +183: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) +183: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) +183: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) +183: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) +183: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) +183: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) +183: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) +183: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) +183: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) +183: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) +183: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) +183: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) +183: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) +183: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) +183: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) +183: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) +183: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) +183: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) +183: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) +183: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) +183: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 20 # gradients +183: ok 21 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- 216: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testsmartssym.py:7: SyntaxWarning: invalid escape sequence '\P' 216: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake 216: /usr/lib/python3.13/subprocess.py:1023: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used @@ -171189,11 +168379,11 @@ 216: self.stderr = io.open(errread, 'rb', bufsize) 216: .... 216: ---------------------------------------------------------------------- -216: Ran 4 tests in 12.634s +216: Ran 4 tests in 26.570s 216: 216: OK 216: -214/229 Test #216: pytest_smartssym ................. Passed 13.21 sec +211/229 Test #216: pytest_smartssym ................. Passed 27.93 sec test 217 Start 217: pytest_fastsearch @@ -171201,17 +168391,61 @@ 217: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 217: Test timeout computed to be: 1500 217: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +183: 1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05) +183: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) +183: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) +183: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) +183: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) +183: electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00) +183: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) +183: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) +183: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) +183: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) +183: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) +183: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) +183: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) +183: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) +183: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 ( 1.512, 0.156, -0.055) ( 1.517, 0.176, 0.019) ( 0.34, 0.31, 0.40) +183: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) +183: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) +183: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) +183: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) +183: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) +183: electro ( 0.063, 0.099, 0.121) ( 0.063, 0.099, 0.121) ( 0.00, 0.00, 0.00) +183: 5 ( -8.945, 4.312, -0.274) ( -8.934, 4.277, -0.481) ( 0.12, 0.80, 5.66) +183: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) +183: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) +183: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) +183: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) +183: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) +183: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) +183: electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00) +183: 6 ( 8.712, -4.725, 1.481) ( 8.721, -4.712, 1.502) ( 0.11, 0.28, 1.43) +183: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) +183: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) +183: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) 217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:7: SyntaxWarning: invalid escape sequence '\P' 217: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake 217: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testfastsearch.py:33: SyntaxWarning: invalid escape sequence '\C' 217: C1(/[CH]2[CH]3\C(=C4/CC(C)(C)NC(C4)(C)C)C=C[CH]3[CH]1C=C2)=C1/CC(C)(C)NC(C1)(C)C 217: . 217: ---------------------------------------------------------------------- -217: Ran 1 test in 0.912s +217: Ran 1 test in 1.862s 217: 217: OK 217: -215/229 Test #217: pytest_fastsearch ................ Passed 1.52 sec +212/229 Test #217: pytest_fastsearch ................ Passed 3.29 sec test 218 Start 218: pytest_distgeom @@ -171219,16 +168453,1099 @@ 218: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 218: Test timeout computed to be: 1500 218: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -216/229 Test #213: inchiSteffen_PubChem.smi_Test ....***Timeout 1500.14 sec -============================== -*** Open Babel Warning in InChI code - #6 :Accepted unusual valence(s): C(3); -============================== -*** Open Babel Warning in InChI code - #8 :Salt was disconnected; -============================== -*** Open Babel Warning in InChI code - #30 :Salt was disconnected; +183: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) +183: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) +183: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) +183: electro ( 0.032, 0.028, -0.096) ( 0.032, 0.028, -0.096) ( 0.00, 0.00, 0.00) +183: 7 ( -1.422, 0.562, -0.406) ( -1.418, 0.571, -0.376) ( 0.28, 0.47, 1.19) +183: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) +183: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) +183: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) +183: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) +183: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) +183: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) +183: electro ( 0.204, -0.039, 0.041) ( 0.204, -0.039, 0.041) ( 0.00, 0.00, 0.00) +183: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) +183: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) +183: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) +183: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) +183: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) +183: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) +183: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) +183: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) +183: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) +183: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) +183: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) +183: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) +183: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) +183: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) +183: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) +183: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) +183: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) +183: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) +183: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) +183: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) +183: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) +183: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) +183: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) +183: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) +183: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) +183: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) +183: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) +183: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) +183: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) +183: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) +183: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) +183: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) +183: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) +183: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) +183: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) +183: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) +183: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) +183: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) +183: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) +183: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) +183: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) +183: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) +183: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) +183: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) +183: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) +183: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) +183: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) +183: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) +183: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) +183: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) +183: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) +183: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) +183: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) +183: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) +183: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) +183: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) +183: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) +183: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) +183: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) +183: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) +183: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) +183: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) +183: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) +183: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) +183: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) +183: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) +183: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) +183: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) +183: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) +183: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) +183: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) +183: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) +183: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( 1.702, -0.982, 0.019) ( 1.706, -0.964, 0.099) ( 0.20, 1.69, 0.15) +183: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) +183: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) +183: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) +183: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) +183: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) +183: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) +183: electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00) +183: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) +183: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) +183: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) +183: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) +183: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 ( 2.639, -0.334, -0.722) ( 2.643, -0.333, -0.718) ( 0.16, 0.06, 0.35) +183: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) +183: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) +183: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) +183: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) +183: electro ( -0.581, -0.048, -0.068) ( -0.581, -0.048, -0.068) ( 0.00, 0.00, 0.00) +183: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) +183: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) +183: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) +183: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) +183: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) +183: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) +183: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) +183: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) +183: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) +183: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) +183: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) +183: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) +183: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) +183: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) +183: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) +183: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 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0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) +183: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) +183: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) +183: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) +183: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) +183: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 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0.00) +183: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) +183: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) +183: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) +183: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) +183: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) +183: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) +183: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) +183: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) +183: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) +183: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) +183: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) +183: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) +183: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) +183: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) +183: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) +183: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) +183: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) +183: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) +183: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) 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0.00, 0.00) +183: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) +183: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) +183: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) +183: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) +183: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) +183: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) +183: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) +183: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) +183: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) +183: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) +183: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) +183: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) +183: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) +183: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) +183: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) +183: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) +183: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) +183: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) +183: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) +183: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) +183: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) +183: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) +183: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) +183: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) +183: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) +183: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) +183: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) +183: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) +183: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) +183: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) +183: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) +183: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) +183: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) +183: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) +183: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) +183: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) +183: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) +183: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) +183: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) +183: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) +183: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) +183: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) +183: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) +183: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) +183: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 74 ( 0.137, 2.170, -1.424) ( 0.139, 2.171, -1.421) ( 0.03, 0.04, 0.25) +183: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) +183: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) +183: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) +183: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) +183: electro ( 0.020, 0.005, -0.042) ( 0.020, 0.005, -0.042) ( 0.00, 0.00, 0.00) +183: ok 22 # gradients +183: ok 23 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +183: 1 ( -0.390, -0.080, -0.086) ( -0.400, -0.036, -0.040) ( 0.41, 0.35, 0.40) +183: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) +183: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) +183: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) +183: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) +183: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) +183: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) +183: electro ( 0.067, -0.005, 0.012) ( 0.067, -0.005, 0.012) ( 0.00, 0.00, 0.00) +183: 2 ( -0.546, -0.957, 0.155) ( -0.544, -0.941, 0.181) ( 0.08, 1.49, 0.40) +183: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) +183: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) +183: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) +183: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) +183: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) +183: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) +183: electro ( 0.151, 0.299, -0.070) ( 0.151, 0.299, -0.070) ( 0.00, 0.00, 0.00) +183: 3 ( -6.918, 4.406, -3.910) ( -6.927, 4.418, -3.755) ( 0.12, 0.27, 3.97) +183: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) +183: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) +183: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) +183: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) +183: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) +183: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) +183: electro ( 2.373, -1.475, 1.243) ( 2.373, -1.475, 1.243) ( 0.00, 0.00, 0.00) +183: 4 ( 6.252, -1.262, 2.485) ( 6.292, -1.324, 2.319) ( 0.63, 4.92, 6.70) +183: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) +183: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) +183: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) +183: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) +183: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) +183: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) +183: electro ( -2.061, 0.485, -0.775) ( -2.061, 0.485, -0.775) ( 0.00, 0.00, 0.00) +183: 5 ( -4.110, -0.366, -1.743) ( -4.120, -0.332, -1.682) ( 0.25, 1.24, 3.49) +183: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) +183: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) +183: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) +183: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) +183: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) +183: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) +183: electro ( 1.366, 0.073, 0.563) ( 1.366, 0.073, 0.563) ( 0.00, 0.00, 0.00) +183: 6 ( -0.304, 0.282, -0.195) ( -0.308, 0.313, -0.130) ( 0.12, 0.89, 1.29) +183: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) +183: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) +183: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) +183: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) +183: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) +183: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) +183: electro ( 0.117, -0.122, 0.045) ( 0.117, -0.122, 0.045) ( 0.00, 0.00, 0.00) +183: 7 ( -0.202, 0.557, -0.182) ( -0.197, 0.570, -0.158) ( 0.09, 0.68, 0.44) +183: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) +183: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) +183: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) +183: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) +183: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) +183: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) +183: electro ( 0.071, -0.184, 0.059) ( 0.071, -0.184, 0.059) ( 0.00, 0.00, 0.00) +183: 8 ( -1.891, -0.177, -0.173) ( -1.886, -0.165, -0.154) ( 0.25, 0.22, 0.33) +183: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) +183: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) +183: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) +183: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) +183: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) +183: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) +183: electro ( 0.618, 0.057, 0.050) ( 0.618, 0.057, 0.050) ( 0.00, 0.00, 0.00) +183: 9 ( -0.774, -1.950, -0.631) ( -0.746, -1.983, -0.746) ( 2.17, 1.69, 7.26) +183: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) +183: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) +183: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) +183: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) +183: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) +183: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) +183: electro ( 0.281, 0.705, 0.237) ( 0.281, 0.705, 0.237) ( 0.00, 0.00, 0.00) +183: 10 ( -0.880, -1.134, 0.021) ( -0.875, -1.120, 0.038) ( 0.42, 1.22, 0.04) +183: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) +183: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) +183: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) +183: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) +183: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) +183: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) +183: electro ( 0.267, 0.365, -0.016) ( 0.267, 0.365, -0.016) ( 0.00, 0.00, 0.00) +183: 11 ( -0.274, -0.454, -0.157) ( -0.317, -0.358, -0.074) ( 1.19, 4.38, 1.30) +183: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) +183: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) +183: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) +183: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) +183: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) +183: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) +183: electro ( 0.115, 0.097, 0.028) ( 0.115, 0.097, 0.028) ( 0.00, 0.00, 0.00) +183: 12 ( -0.438, 1.369, -0.101) ( -0.434, 1.364, -0.123) ( 0.17, 0.40, 0.22) +183: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) +183: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) +183: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) +183: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) +183: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) +183: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) +183: electro ( 0.146, -0.445, 0.041) ( 0.146, -0.445, 0.041) ( 0.00, 0.00, 0.00) +183: 13 ( 1.701, 2.579, -0.525) ( 1.727, 2.539, -0.665) ( 1.54, 1.55, 7.37) +183: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) +183: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) +183: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) +183: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) +183: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) +183: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) +183: electro ( -0.611, -0.821, 0.209) ( -0.611, -0.821, 0.209) ( 0.00, 0.00, 0.00) +183: 14 ( 0.986, 0.151, -0.043) ( 0.987, 0.154, -0.045) ( 0.11, 0.04, 0.01) +183: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) +183: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) +183: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) +183: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) +183: electro ( -0.330, -0.049, 0.015) ( -0.330, -0.049, 0.015) ( 0.00, 0.00, 0.00) +183: 15 ( -0.314, 0.296, 0.066) ( -0.314, 0.306, 0.088) ( 0.02, 0.27, 0.15) +183: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) +183: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) +183: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) +183: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) +183: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) +183: electro ( 0.133, -0.115, -0.022) ( 0.133, -0.115, -0.022) ( 0.00, 0.00, 0.00) +183: 16 ( 12.569, 0.466, 4.456) ( 12.606, 0.357, 4.669) ( 0.29, 5.06, 4.80) +183: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) +183: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) +183: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) +183: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) +183: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) +183: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) +183: electro ( -4.202, -0.115, -1.547) ( -4.202, -0.115, -1.547) ( 0.00, 0.00, 0.00) +183: 17 ( -0.127, -0.381, 0.161) ( -0.130, -0.361, 0.202) ( 0.04, 0.77, 0.67) +183: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) +183: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) +183: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) +183: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) +183: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) +183: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) +183: electro ( 0.029, 0.109, -0.034) ( 0.029, 0.109, -0.034) ( 0.00, 0.00, 0.00) +183: 18 ( 2.026, 0.720, -0.162) ( 2.029, 0.721, -0.163) ( 0.15, 0.06, 0.02) +183: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) +183: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) +183: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) +183: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) +183: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) +183: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) +183: electro ( -0.668, -0.244, 0.060) ( -0.668, -0.244, 0.060) ( 0.00, 0.00, 0.00) +183: 19 ( 2.870, 0.328, -1.984) ( 2.869, 0.381, -2.042) ( 0.04, 1.74, 2.90) +183: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) +183: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) +183: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) +183: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) +183: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) +183: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) +183: electro ( -0.953, -0.110, 0.686) ( -0.953, -0.110, 0.686) ( 0.00, 0.00, 0.00) +183: 20 ( 1.141, 5.323, -0.149) ( 1.157, 5.345, -0.248) ( 1.36, 0.42, 1.47) +183: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) +183: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) +183: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) +183: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) +183: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) +183: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) +183: electro ( -0.385, -1.779, 0.082) ( -0.385, -1.779, 0.082) ( 0.00, 0.00, 0.00) +183: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) +183: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) +183: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) +183: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) +183: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) +183: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) +183: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) +183: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) +183: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( -0.564, -2.361, -0.607) ( -0.559, -2.355, -0.601) ( 0.27, 0.24, 0.37) +183: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) +183: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) +183: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) +183: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) +183: electro ( 0.189, 0.752, 0.199) ( 0.189, 0.752, 0.199) ( 0.00, 0.00, 0.00) +183: 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) +183: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) +183: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) +183: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) +183: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( -2.189, 0.946, 0.748) ( -2.183, 0.951, 0.754) ( 0.26, 0.50, 0.41) +183: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) +183: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) +183: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) +183: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) +183: electro ( 0.752, -0.335, -0.274) ( 0.752, -0.335, -0.274) ( 0.00, 0.00, 0.00) +183: 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) +183: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) +183: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) +183: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) +183: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 (-12.122, -7.423, -2.247) (-12.117, -7.418, -2.244) ( 0.05, 0.07, 0.13) +183: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) +183: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) +183: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) +183: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) +183: electro ( 4.023, 2.503, 0.763) ( 4.023, 2.503, 0.763) ( 0.00, 0.00, 0.00) +183: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) +183: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) +183: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) +183: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) +183: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) +183: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) +183: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) +183: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) +183: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) +183: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) +183: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) +183: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) +183: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) +183: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) +183: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) +183: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) +183: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( 0.594, 0.396, 0.458) ( 0.597, 0.399, 0.458) ( 0.16, 0.09, 0.04) +183: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) +183: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) +183: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) +183: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) +183: electro ( -0.197, -0.138, -0.156) ( -0.197, -0.138, -0.156) ( 0.00, 0.00, 0.00) +183: 33 ( 11.993, -9.102, 3.831) ( 12.004, -9.096, 3.748) ( 0.09, 0.07, 2.16) +183: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) +183: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) +183: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) +183: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) +183: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) +183: electro ( -4.008, 3.016, -1.242) ( -4.008, 3.016, -1.242) ( 0.00, 0.00, 0.00) +183: 34 ( -0.062, -2.957, 1.492) ( -0.051, -2.954, 1.456) ( 0.07, 0.11, 2.40) +183: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) +183: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) +183: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) +183: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) +183: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) +183: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) +183: electro ( 0.027, 1.039, -0.487) ( 0.027, 1.039, -0.487) ( 0.00, 0.00, 0.00) +183: 35 ( -7.756, 8.365, -1.689) ( -7.753, 8.368, -1.689) ( 0.05, 0.03, 0.01) +183: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) +183: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) +183: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) +183: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) +183: electro ( 2.552, -2.816, 0.559) ( 2.552, -2.816, 0.559) ( 0.00, 0.00, 0.00) +183: 36 ( -0.111, 1.138, 0.003) ( -0.104, 1.142, 0.008) ( 0.07, 0.35, 0.00) +183: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) +183: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) +183: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) +183: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) +183: electro ( 0.045, -0.389, -0.005) ( 0.045, -0.389, -0.005) ( 0.00, 0.00, 0.00) +183: 37 ( -0.129, 0.971, 0.072) ( -0.124, 0.976, 0.078) ( 0.06, 0.47, 0.05) +183: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) +183: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) +183: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) +183: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) +183: electro ( 0.053, -0.310, -0.040) ( 0.053, -0.310, -0.040) ( 0.00, 0.00, 0.00) +183: 38 ( 0.456, -0.099, 0.104) ( 0.457, -0.097, 0.106) ( 0.05, 0.01, 0.02) +183: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) +183: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) +183: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) +183: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) +183: electro ( -0.156, 0.039, -0.036) ( -0.156, 0.039, -0.036) ( 0.00, 0.00, 0.00) +183: 39 ( 0.251, 0.090, -0.113) ( 0.254, 0.090, -0.111) ( 0.05, 0.01, 0.02) +183: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) +183: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) +183: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) +183: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) +183: electro ( -0.085, -0.032, 0.042) ( -0.085, -0.032, 0.042) ( 0.00, 0.00, 0.00) +183: 40 ( -0.318, -0.258, -0.145) ( -0.317, -0.256, -0.144) ( 0.04, 0.05, 0.02) +183: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) +183: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) +183: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) +183: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) +183: electro ( 0.096, 0.073, 0.060) ( 0.096, 0.073, 0.060) ( 0.00, 0.00, 0.00) +183: 41 ( -0.173, 0.248, -0.228) ( -0.172, 0.248, -0.225) ( 0.01, 0.01, 0.08) +183: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) +183: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) +183: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) +183: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) +183: electro ( 0.059, -0.086, 0.083) ( 0.059, -0.086, 0.083) ( 0.00, 0.00, 0.00) +183: 42 ( -0.367, 0.133, 0.950) ( -0.366, 0.134, 0.953) ( 0.02, 0.01, 0.31) +183: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) +183: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) +183: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) +183: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) +183: electro ( 0.127, -0.042, -0.330) ( 0.127, -0.042, -0.330) ( 0.00, 0.00, 0.00) +183: ok 24 # gradients +183: ok 25 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +18: Dimethyl Ether +183: 1 ( -0.279, -0.003, 0.123) ( -0.272, 0.001, 0.128) ( 0.21, 0.00, 0.06) +183: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) +183: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) +183: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) +183: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) +183: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) +183: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) +183: electro ( 0.124, -0.017, 0.043) ( 0.124, -0.017, 0.043) ( 0.00, 0.00, 0.00) +183: 2 ( 0.100, -0.168, -0.063) ( 0.104, -0.161, -0.045) ( 0.04, 0.12, 0.11) +183: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) +183: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) +183: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) +183: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) +183: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) +183: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) +183: electro ( -0.101, -0.072, 0.038) ( -0.101, -0.072, 0.038) ( 0.00, 0.00, 0.00) +183: 3 ( -1.433, 0.619, 0.080) ( -1.416, 0.635, -0.042) ( 1.17, 0.98, 0.97) +183: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) +183: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) +183: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) +183: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) +183: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) +183: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) +183: electro ( 0.441, -0.186, -0.007) ( 0.441, -0.186, -0.007) ( 0.00, 0.00, 0.00) +183: 4 ( 2.087, 0.080, -0.569) ( 2.064, 0.060, -0.243) ( 1.08, 0.16, 18.58) +183: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) +183: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) +183: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) +183: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) +183: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) +183: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) +183: electro ( -0.725, -0.061, 0.062) ( -0.725, -0.061, 0.062) ( 0.00, 0.00, 0.00) +183: 5 ( -2.687, -1.178, 0.039) ( -2.683, -1.173, 0.054) ( 0.13, 0.48, 0.06) +183: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) +183: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) +183: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) +183: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) +183: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) +183: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) +183: electro ( 0.873, 0.387, -0.055) ( 0.873, 0.387, -0.055) ( 0.00, 0.00, 0.00) +183: 6 ( 0.018, -0.397, 0.001) ( 0.029, -0.386, -0.079) ( 0.02, 0.42, 0.01) +183: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) +183: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) +183: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) +183: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) +183: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) +183: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) +183: electro ( 0.002, 0.077, 0.032) ( 0.002, 0.077, 0.032) ( 0.00, 0.00, 0.00) +183: 7 ( 3.021, 6.551, -0.598) ( 3.026, 6.556, -0.596) ( 0.16, 0.08, 0.15) +183: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) +183: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) +183: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) +183: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) +183: electro ( -1.008, -2.170, 0.172) ( -1.008, -2.170, 0.172) ( 0.00, 0.00, 0.00) +183: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) +183: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) +183: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) +183: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) +183: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) +183: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) +183: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) +183: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) +183: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 10 ( 0.125, -1.325, 0.049) ( 0.131, -1.320, 0.054) ( 0.07, 0.40, 0.03) +183: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) +183: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) +183: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) +183: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) +183: electro ( -0.066, 0.423, -0.077) ( -0.066, 0.423, -0.077) ( 0.00, 0.00, 0.00) +183: 11 ( 0.736, 2.170, -0.004) ( 0.752, 2.188, -0.139) ( 1.17, 0.84, 0.05) +183: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) +183: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) +183: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) +183: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) +183: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) +183: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) +183: electro ( -0.233, -0.725, -0.034) ( -0.233, -0.725, -0.034) ( 0.00, 0.00, 0.00) +183: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) +183: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) +183: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) +183: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) +183: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) +183: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) +183: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) +183: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) +183: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) +183: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) +183: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) +183: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) +183: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) +183: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) +183: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) +183: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) +183: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 16 ( 0.085, 0.267, 0.463) ( 0.090, 0.268, 0.460) ( 0.04, 0.03, 0.13) +183: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) +183: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) +183: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) +183: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) +183: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) +183: electro ( -0.102, -0.148, -0.039) ( -0.102, -0.148, -0.039) ( 0.00, 0.00, 0.00) +183: 17 ( 0.030, -0.337, 0.354) ( 0.031, -0.333, 0.349) ( 0.00, 0.14, 0.18) +183: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) +183: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) +183: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) +183: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) +183: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) +183: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) +183: electro ( -0.067, 0.112, -0.048) ( -0.067, 0.112, -0.048) ( 0.00, 0.00, 0.00) +183: 18 ( 0.234, 1.955, -3.552) ( 0.255, 1.935, -3.562) ( 0.49, 1.01, 0.28) +183: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) +183: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) +183: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) +183: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) +183: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) +183: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) +183: electro ( -0.105, -0.663, 1.165) ( -0.105, -0.663, 1.165) ( 0.00, 0.00, 0.00) +183: 19 ( 0.354, 2.120, 0.056) ( 0.365, 2.131, 0.061) ( 0.39, 0.51, 0.03) +183: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) +183: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) +183: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) +183: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) +183: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) +183: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) +183: electro ( -0.137, -0.705, 0.098) ( -0.137, -0.705, 0.098) ( 0.00, 0.00, 0.00) +183: 20 ( -4.758, -2.921, 1.091) ( -4.871, -2.872, 1.165) ( 2.36, 1.67, 6.80) +183: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) +183: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) +183: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) +183: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) +183: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) +183: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) +183: electro ( 1.791, 1.160, -0.235) ( 1.791, 1.160, -0.235) ( 0.00, 0.00, 0.00) +183: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) +183: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) +183: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) +183: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( -1.234, 0.590, 0.291) ( -1.240, 0.580, 0.298) ( 0.44, 0.58, 0.20) +183: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) +183: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) +183: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) +183: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) +183: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) +183: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) +183: electro ( 0.348, -0.267, -0.229) ( 0.348, -0.267, -0.229) ( 0.00, 0.00, 0.00) +183: 23 ( -0.424, -0.244, -0.447) ( -0.417, -0.238, -0.440) ( 0.27, 0.14, 0.33) +183: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) +213/229 Test #17: test_builder_1 ...................***Timeout 1500.11 sec + Starting forcefield.sdf + +/Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr +/Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr +/Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr +/Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr +/Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr +/Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr +/Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr +/Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr test 219 Start 219: pytest_unique @@ -171236,9 +169553,18 @@ 219: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_unique.cmake" 219: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 219: Test timeout computed to be: 1500 -219: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -217/229 Test #215: pytest_sym .......................***Timeout 1500.13 sec -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +214/229 Test #18: test_builder_2 ...................***Timeout 1500.12 sec + Starting filterset.sdf +56 +137 +135 +134 +133 +129 +126 +123 +Ethanol +Dimethyl Ether test 220 Start 220: pytest_kekule @@ -171247,6 +169573,52 @@ 220: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 220: Test timeout computed to be: 1500 220: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +219: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +183: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) +183: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) +183: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) +183: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) +183: electro ( 0.030, 0.005, 0.311) ( 0.030, 0.005, 0.311) ( 0.00, 0.00, 0.00) +183: 24 ( 0.157, -0.217, -0.233) ( 0.172, -0.201, -0.226) ( 0.23, 0.34, 0.16) +183: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) +183: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) +183: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) +183: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) +183: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) +183: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) +183: electro ( -0.046, 0.030, -0.098) ( -0.046, 0.030, -0.098) ( 0.00, 0.00, 0.00) +183: 25 ( 0.454, 0.055, 0.715) ( 0.438, 0.032, 0.721) ( 0.74, 0.13, 0.46) +183: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) +183: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) +183: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) +183: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) +183: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) +183: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) +183: electro ( -0.098, 0.053, -0.044) ( -0.098, 0.053, -0.044) ( 0.00, 0.00, 0.00) +183: 26 ( 0.502, -0.688, -0.363) ( 0.560, -0.616, -0.355) ( 2.88, 4.96, 0.30) +183: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) +183: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) +183: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) +183: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) +183: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) +183: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) +183: electro ( -0.139, 0.290, 0.046) ( -0.139, 0.290, 0.046) ( 0.00, 0.00, 0.00) +183: 27 ( 1.281, -0.843, 0.502) ( 1.283, -0.843, 0.504) ( 0.11, 0.06, 0.10) +183: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) +183: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) +183: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) +183: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) +183: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) +183: electro ( -0.532, 0.139, -0.121) ( -0.532, 0.139, -0.121) ( 0.00, 0.00, 0.00) +183: 28 ( 0.659, 0.029, -0.865) ( 0.660, 0.029, -0.863) ( 0.05, 0.00, 0.16) +183: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) +183: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) +183: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) +183: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) +183: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) 219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:7: SyntaxWarning: invalid escape sequence '\P' 219: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake 219: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testunique.py:34: SyntaxWarning: invalid escape sequence '\F' @@ -171259,11 +169631,11 @@ 219: self.stderr = io.open(errread, 'rb', bufsize) 219: . 219: ---------------------------------------------------------------------- -219: Ran 1 test in 4.144s +219: Ran 1 test in 5.476s 219: 219: OK 219: -218/229 Test #219: pytest_unique .................... Passed 4.97 sec +215/229 Test #219: pytest_unique .................... Passed 6.41 sec test 221 Start 221: pytest_pdbformat @@ -171271,6 +169643,51 @@ 221: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 221: Test timeout computed to be: 1500 221: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +183: electro ( -0.166, 0.148, 0.264) ( -0.166, 0.148, 0.264) ( 0.00, 0.00, 0.00) +183: 29 ( 0.611, 0.630, 0.735) ( 0.594, 0.607, 0.737) ( 1.08, 1.46, 0.11) +183: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) +183: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) +183: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) +183: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) +183: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) +183: electro ( -0.075, -0.024, -0.223) ( -0.075, -0.024, -0.223) ( 0.00, 0.00, 0.00) +183: 30 ( -0.397, -0.419, 0.691) ( -0.398, -0.421, 0.695) ( 0.06, 0.10, 0.25) +183: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) +183: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) +183: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) +183: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) +183: electro ( 0.003, -0.015, -0.276) ( 0.003, -0.015, -0.276) ( 0.00, 0.00, 0.00) +183: 31 ( -0.704, 0.375, 0.383) ( -0.707, 0.370, 0.384) ( 0.17, 0.17, 0.04) +183: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) +183: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) +183: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) +183: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) +183: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) +183: electro ( 0.170, -0.118, -0.094) ( 0.170, -0.118, -0.094) ( 0.00, 0.00, 0.00) +183: 32 ( 1.630, -4.947, 2.895) ( 1.690, -4.961, 2.864) ( 3.68, 0.29, 1.07) +183: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) +183: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) +183: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) +183: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) +183: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) +183: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) +183: electro ( -0.685, 1.480, -0.981) ( -0.685, 1.480, -0.981) ( 0.00, 0.00, 0.00) +183: 33 ( 0.265, -3.628, 2.174) ( 0.299, -3.635, 2.159) ( 0.90, 0.18, 0.67) +183: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) +183: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) +183: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) +183: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) +183: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) +183: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) +183: electro ( -0.069, 1.237, -0.752) ( -0.069, 1.237, -0.752) ( 0.00, 0.00, 0.00) +183: 34 ( -1.330, 1.205, -3.164) ( -1.324, 1.210, -3.159) ( 0.46, 0.42, 0.18) +183: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) +183: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) +183: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) 221: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testpdbformat.py:7: SyntaxWarning: invalid escape sequence '\P' 221: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake 221: /usr/lib/python3.13/subprocess.py:1023: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used @@ -171281,11 +169698,11 @@ 221: self.stderr = io.open(errread, 'rb', bufsize) 221: . 221: ---------------------------------------------------------------------- -221: Ran 1 test in 0.323s +221: Ran 1 test in 0.768s 221: 221: OK 221: -219/229 Test #221: pytest_pdbformat ................. Passed 1.29 sec +216/229 Test #221: pytest_pdbformat ................. Passed 2.12 sec test 222 Start 222: pytest_RInChI @@ -171293,6 +169710,43 @@ 222: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 222: Test timeout computed to be: 1500 222: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +183: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) +183: electro ( 0.573, -0.371, 1.082) ( 0.573, -0.371, 1.082) ( 0.00, 0.00, 0.00) +183: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) +183: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) +183: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) +183: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) +183: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) +183: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) +183: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) +183: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) +183: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) +183: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) +183: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) +183: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) +183: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 26 # gradients +183: ok 27 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- 220: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testkekule.py:7: SyntaxWarning: invalid escape sequence '\P' 220: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake 220: /usr/lib/python3.13/subprocess.py:1023: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used @@ -171303,11 +169757,11 @@ 220: self.stderr = io.open(errread, 'rb', bufsize) 220: ... 220: ---------------------------------------------------------------------- -220: Ran 3 tests in 8.962s +220: Ran 3 tests in 12.418s 220: 220: OK 220: -220/229 Test #220: pytest_kekule .................... Passed 9.74 sec +217/229 Test #220: pytest_kekule .................... Passed 13.39 sec test 223 Start 223: pybindtest_bindings @@ -171315,15 +169769,238 @@ 223: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 223: Test timeout computed to be: 1500 223: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) +183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) +183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) +183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) +183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) +183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) +183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) +183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) +183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) +183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) +183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) +183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) +183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) +183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) +183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) +183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) +183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) +183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) +183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) +183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) +183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) +183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) +183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) +183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) +183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) +183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) +183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) +183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) +183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) +183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) +183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) +183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) +183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) +183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) +183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) +183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) +183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) +183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) +183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) +183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) +183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) +183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) +183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) +183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) +183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) +183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) +183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) +183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) +183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) +183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) +183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) +183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) +183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) +183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) +183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) +183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) +183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) +183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) +183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) +183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) +183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) +183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) +183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) +183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) +183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) +183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) +183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) +183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) +183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) +183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) +183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) +183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) +183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) +183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) +183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) +183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) +183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) +183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) +183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) +183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) +183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) +183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) +183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) +183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) +183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) +183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) +183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) +183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) +183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) +183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) +183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) +183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) +183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) +183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) +183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) +183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) +183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) +183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) +183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) +183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) +183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) +183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) +183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) +183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) +183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) +183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) +183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) +183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) +183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) +183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) +183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) +183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) +183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) +183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) +183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) +183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) +183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) +183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) +183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) +183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) +183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) +183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) +183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) +183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) +183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) +183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) +183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) +183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) +183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) +183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) +183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) +183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) +183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) +183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) +183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 222: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testRInChI.py:7: SyntaxWarning: invalid escape sequence '\P' 222: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake 222: .. 222: ---------------------------------------------------------------------- -222: Ran 2 tests in 17.797s +222: Ran 2 tests in 24.374s 222: 222: OK 222: -221/229 Test #222: pytest_RInChI .................... Passed 18.64 sec +218/229 Test #222: pytest_RInChI .................... Passed 25.78 sec test 224 Start 224: pybindtest__pybel @@ -171331,9 +170008,1365 @@ 224: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 224: Test timeout computed to be: 1500 224: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -222/229 Test #218: pytest_distgeom ..................***Timeout 1500.22 sec -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf - +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) +183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) +183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) +183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) +183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) +183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) +183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) +183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) +183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) +183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) +183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) +183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) +183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) +183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) +183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) +183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) +183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) +183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) +183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) +183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) +183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) +183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) +183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) +183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) +183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) +183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) +183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) +183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) +183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) +183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) +183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) +183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) +183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) +183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) +183: ok 28 # gradients +183: ok 29 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +183: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) +183: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) +183: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) +183: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) +183: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) +183: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) +183: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) +183: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) +183: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( -1.269, 40.025, -47.383) ( -1.404, 39.151, -47.725) (10.68, 2.19, 0.72) +183: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) +183: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) +183: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) +183: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) +183: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) +183: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) +183: electro ( -0.106, 0.085, -0.093) ( -0.106, 0.085, -0.093) ( 0.00, 0.00, 0.00) +183: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) +183: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) +183: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) +183: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) +183: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 (-38.552, -131.229, -55.358) (-37.756, -128.992, -53.392) ( 2.07, 1.70, 3.55) +183: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) +183: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) +183: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) +183: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) +183: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) +183: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) +183: electro ( 0.094, -0.124, 0.056) ( 0.094, -0.124, 0.056) ( 0.00, 0.00, 0.00) +183: 6 ( 59.731, 60.969, 24.972) ( 58.945, 59.687, 24.144) ( 1.32, 2.10, 3.32) +183: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) +183: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) +183: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) +183: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) +183: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) +183: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) +183: electro ( -0.073, -0.171, 0.058) ( -0.073, -0.171, 0.058) ( 0.00, 0.00, 0.00) +183: 7 (-98.469, -30.215, 3.140) (-97.137, -30.467, 3.742) ( 1.35, 0.83, 19.15) +183: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) +183: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) +183: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) +183: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) +183: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) +183: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) +183: electro ( -0.162, 0.025, -0.053) ( -0.162, 0.025, -0.053) ( 0.00, 0.00, 0.00) +183: 8 ( 43.352, -30.505, 99.229) ( 42.057, -30.082, 96.879) ( 2.99, 1.39, 2.37) +183: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) +183: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) +183: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) +183: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) +183: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) +183: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) +183: electro ( -0.389, 0.454, -0.382) ( -0.389, 0.454, -0.382) ( 0.00, 0.00, 0.00) +183: 9 ( 32.784, 53.653, -118.720) ( 32.158, 52.563, -117.998) ( 1.91, 2.03, 0.61) +183: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) +183: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) +183: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) +183: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) +183: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) +183: electro ( -0.068, 0.155, -0.235) ( -0.068, 0.155, -0.235) ( 0.00, 0.00, 0.00) +183: 10 ( -2.856, -19.715, 132.354) ( -2.826, -20.000, 130.748) ( 1.05, 1.45, 1.21) +183: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) +183: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) +183: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) +183: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) +183: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) +183: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) +183: electro ( 0.145, -0.076, -0.098) ( 0.145, -0.076, -0.098) ( 0.00, 0.00, 0.00) +183: 11 ( 47.621, -23.666, -61.746) ( 37.332, -24.369, -53.148) (21.61, 2.97, 13.92) +183: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) +183: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) +183: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) +183: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) +183: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) +183: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) +183: electro ( 0.012, 0.244, -0.569) ( 0.012, 0.244, -0.569) ( 0.00, 0.00, 0.00) +183: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) +183: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) +183: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) +183: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) +183: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 (-44.134, -77.724, 137.267) (-23.402, -75.683, 122.411) (46.97, 2.63, 10.82) +183: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) +183: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) +183: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) +183: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) +183: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) +183: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) +183: electro ( -0.142, -0.047, -0.416) ( -0.142, -0.047, -0.416) ( 0.00, 0.00, 0.00) +183: 14 (-74.159, -4.011, -45.310) (-74.368, -3.653, -44.962) ( 0.28, 8.92, 0.77) +183: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) +183: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) +183: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) +183: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) +183: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) +183: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) +183: electro ( 0.122, -0.447, 0.515) ( 0.122, -0.447, 0.515) ( 0.00, 0.00, 0.00) +183: 15 ( 72.737, 109.579, -59.037) ( 62.796, 108.005, -52.228) (13.67, 1.44, 11.53) +183: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) +183: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) +183: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) +183: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) +183: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) +183: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) +183: electro ( -1.174, -2.174, 0.579) ( -1.174, -2.174, 0.579) ( 0.00, 0.00, 0.00) +183: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) +183: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) +183: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) +183: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) +183: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) +183: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) +183: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) +183: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) +183: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) +183: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) +183: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) +183: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) +183: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) +183: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) +183: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) +183: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) +183: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) +183: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) +183: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) +183: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) +183: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) +183: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) +183: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) +183: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) +183: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) +183: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) +183: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) +183: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) +183: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) +183: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) +183: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) +183: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) +183: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) +183: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) +183: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) +183: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( -2.164, 11.131, -4.375) ( -2.098, 11.194, -4.198) ( 3.06, 0.57, 4.03) +183: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) +183: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) +183: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) +183: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) +183: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) +183: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) +183: electro ( 0.006, 0.097, -0.061) ( 0.006, 0.097, -0.061) ( 0.00, 0.00, 0.00) +183: 26 ( 7.727, -9.491, -15.626) ( 7.376, -9.247, -15.019) ( 4.55, 2.57, 3.89) +183: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) +183: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) +183: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) +183: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) +183: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) +183: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) +183: electro ( 0.179, 0.059, 0.214) ( 0.179, 0.059, 0.214) ( 0.00, 0.00, 0.00) +183: 27 (-10.244, -1.168, -0.252) ( -9.709, -0.459, -0.350) ( 5.21, 60.69, 2.46) +183: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) +183: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) +183: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) +183: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) +183: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) +183: electro ( 0.238, 0.061, 0.396) ( 0.238, 0.061, 0.396) ( 0.00, 0.00, 0.00) +183: 28 (-35.334, 35.042, -12.778) (-35.136, 35.088, -12.476) ( 0.56, 0.13, 2.36) +183: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) +183: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) +183: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) +183: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) +183: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) +183: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.118, 0.025, 0.007) ( -0.118, 0.025, 0.007) ( 0.00, 0.00, 0.00) +183: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) +183: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) +183: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) +183: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) +183: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) +183: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) +183: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) +183: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) +183: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) +183: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) +183: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) +183: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) +183: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) +183: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) +183: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) +183: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 ( 15.026, -20.398, -24.613) ( 15.025, -20.394, -24.614) ( 0.01, 0.02, 0.00) +183: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) +183: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) +183: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) +183: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) +183: electro ( 1.436, 1.834, 0.082) ( 1.436, 1.834, 0.082) ( 0.00, 0.00, 0.00) +183: ok 30 # gradients +183: ok 31 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +183: 1 ( 0.503, 0.593, 0.614) ( 0.557, 0.679, 0.432) ( 2.71, 5.12, 11.17) +183: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) +183: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) +183: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) +183: torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) +183: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) +183: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) +183: electro ( -0.186, -0.215, -0.118) ( -0.186, -0.215, -0.118) ( 0.00, 0.00, 0.00) +183: 2 ( 0.433, 1.527, -2.187) ( 0.299, 1.272, -1.566) ( 5.83, 16.72, 28.38) +183: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) +183: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) +183: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) +183: torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) +183: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) +183: electro ( -0.140, -0.389, 0.474) ( -0.140, -0.389, 0.474) ( 0.00, 0.00, 0.00) +183: 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) +183: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) +183: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) +183: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) +183: torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) +183: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) +183: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) +183: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) +183: torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) +183: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) +183: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) +183: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) +183: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 6 ( -1.261, -10.162, -2.054) ( -1.171, -10.002, -2.417) ( 7.10, 1.58, 17.66) +183: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) +183: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) +183: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) +183: torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) +183: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) +183: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) +183: electro ( 0.405, 3.280, 0.859) ( 0.405, 3.280, 0.859) ( 0.00, 0.00, 0.00) +183: 7 ( 8.086, -2.297, 5.227) ( 8.018, -2.411, 5.470) ( 0.83, 4.98, 4.67) +183: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) +183: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) +183: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) +183: torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) +183: oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) +183: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) +183: electro ( -2.641, 0.850, -1.845) ( -2.641, 0.850, -1.845) ( 0.00, 0.00, 0.00) +183: 8 ( -1.549, 2.804, 0.093) ( -1.512, 2.887, -0.063) ( 2.38, 2.95, 1.44) +183: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) +183: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) +183: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) +183: torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) +183: oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) +183: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) +183: electro ( 0.492, -0.990, 0.070) ( 0.492, -0.990, 0.070) ( 0.00, 0.00, 0.00) +183: 9 ( 2.604, 1.389, 2.014) ( 3.702, 2.430, 2.209) (42.15, 74.99, 9.68) +183: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) +183: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) +183: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) +183: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) +183: oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) +183: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) +183: electro ( -1.103, -0.686, -0.690) ( -1.103, -0.686, -0.690) ( 0.00, 0.00, 0.00) +183: 10 ( -1.066, 5.610, -2.893) ( -0.982, 5.420, -3.059) ( 7.81, 3.39, 5.71) +183: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) +183: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) +183: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) +183: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) +183: oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) +183: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) +183: electro ( 0.307, -1.802, 1.015) ( 0.307, -1.802, 1.015) ( 0.00, 0.00, 0.00) +183: 11 ( 1.808, -9.619, -1.369) ( 2.211, -7.418, -0.964) (22.27, 22.88, 29.59) +183: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) +183: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) +183: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) +183: torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) +183: oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) +183: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) +183: electro ( -0.667, 2.408, 0.327) ( -0.667, 2.408, 0.327) ( 0.00, 0.00, 0.00) +183: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) +183: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) +183: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) +183: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) +183: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 ( 0.174, -1.208, -0.013) ( 0.176, -1.206, -0.012) ( 0.04, 0.16, 0.00) +183: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) +183: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) +183: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) +183: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) +183: electro ( -0.055, 0.391, -0.007) ( -0.055, 0.391, -0.007) ( 0.00, 0.00, 0.00) +183: 14 ( -1.151, 8.695, 3.501) ( -5.409, 3.347, 2.087) (369.90, 61.50, 40.40) +183: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) +183: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) +183: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) +183: torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) +183: oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) +183: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) +183: electro ( 1.689, -1.100, -0.697) ( 1.689, -1.100, -0.697) ( 0.00, 0.00, 0.00) +183: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) +183: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) +183: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) +183: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) +183: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 16 ( -7.534, -3.810, 1.039) ( -4.877, -0.640, 2.015) (35.26, 83.21, 93.87) +183: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) +183: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) +183: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) +183: torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) +183: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) +183: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) +183: electro ( 1.594, 0.150, -0.714) ( 1.594, 0.150, -0.714) ( 0.00, 0.00, 0.00) +183: 17 ( -0.036, 2.770, -1.504) ( -0.031, 2.774, -1.500) ( 0.02, 0.15, 0.30) +183: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) +183: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) +183: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) +183: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) +183: electro ( 0.019, -0.933, 0.477) ( 0.019, -0.933, 0.477) ( 0.00, 0.00, 0.00) +183: 18 ( 4.892, -0.985, 0.285) ( 5.287, -1.716, -0.060) ( 8.09, 71.97, 9.84) +183: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) +183: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) +183: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) +183: torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) +183: oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) +183: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) +183: electro ( -1.806, 0.567, -0.013) ( -1.806, 0.567, -0.013) ( 0.00, 0.00, 0.00) +183: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) +183: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) +183: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) +183: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) +183: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) +183: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) +183: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) +183: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) +183: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 ( 0.488, 0.737, -2.713) ( -0.474, 0.559, -1.918) (46.96, 13.13, 29.31) +183: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) +183: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) +183: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) +183: torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) +183: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) +183: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) +183: electro ( 0.195, -0.222, 0.617) ( 0.195, -0.222, 0.617) ( 0.00, 0.00, 0.00) +183: 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) +183: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) +183: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) +183: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) +183: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( -3.234, 0.160, 0.213) ( -3.041, 0.205, 0.050) ( 5.98, 0.73, 3.48) +183: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) +183: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) +183: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) +183: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) +183: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) +183: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) +183: electro ( 1.014, -0.057, -0.008) ( 1.014, -0.057, -0.008) ( 0.00, 0.00, 0.00) +183: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) +183: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) +183: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) +183: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) +183: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) +183: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) +183: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) +183: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) +183: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) +183: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) +183: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) +183: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) +183: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) +183: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) +183: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) +183: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) +183: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) +183: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) +183: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) +183: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) +183: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) +183: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) +183: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) +183: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) +183: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( 7.205, 2.240, 7.247) ( 7.205, 2.245, 7.247) ( 0.01, 0.22, 0.01) +183: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) +183: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) +183: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) +183: electro ( -2.405, -0.728, -2.400) ( -2.405, -0.728, -2.400) ( 0.00, 0.00, 0.00) +183: 31 (-10.418, 1.586, -7.406) ( -9.943, 1.689, -7.787) ( 4.56, 6.45, 5.14) +183: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) +183: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) +183: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) +183: torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) +183: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) +183: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) +183: electro ( 3.286, -0.524, 2.653) ( 3.286, -0.524, 2.653) ( 0.00, 0.00, 0.00) +183: ok 32 # gradients +183: ok 33 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +183: 1 ( 0.511, -0.096, -0.005) ( 0.520, -0.092, 0.001) ( 0.45, 0.03, 0.00) +183: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) +183: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) +183: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +183: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) +183: electro ( -0.173, 0.032, 0.000) ( -0.173, 0.032, 0.000) ( 0.00, 0.00, 0.00) +183: 2 ( -0.075, 0.318, 0.474) ( -0.066, 0.334, 0.472) ( 0.07, 0.52, 0.08) +183: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) +183: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) +183: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) +183: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) +183: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) +183: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) +183: electro ( -0.006, -0.130, -0.194) ( -0.006, -0.130, -0.194) ( 0.00, 0.00, 0.00) +183: 3 ( -0.080, 0.261, 0.300) ( -0.079, 0.234, 0.325) ( 0.01, 0.70, 0.76) +183: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) +183: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) +183: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) +183: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) +183: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) +183: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) +183: electro ( 0.088, -0.091, -0.119) ( 0.088, -0.091, -0.119) ( 0.00, 0.00, 0.00) +183: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) +183: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) +183: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) +183: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) +183: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) +183: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 ( -0.246, -0.217, -0.384) ( -0.235, -0.186, -0.397) ( 0.29, 0.67, 0.50) +183: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) +183: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) +183: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) +183: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) +183: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) +183: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) +183: electro ( 0.115, 0.053, 0.119) ( 0.115, 0.053, 0.119) ( 0.00, 0.00, 0.00) +183: 6 ( -0.141, -0.330, -0.527) ( -0.136, -0.337, -0.513) ( 0.08, 0.25, 0.74) +183: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) +183: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) +183: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) +183: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) +183: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) +183: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) +183: electro ( 0.041, 0.123, 0.194) ( 0.041, 0.123, 0.194) ( 0.00, 0.00, 0.00) +183: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) +183: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) +183: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) +183: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) +183: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 8 ( -0.108, 1.157, -0.705) ( -0.101, 1.163, -0.702) ( 0.08, 0.53, 0.24) +183: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) +183: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) +183: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) +183: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) +183: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) +183: electro ( 0.004, -0.378, 0.228) ( 0.004, -0.378, 0.228) ( 0.00, 0.00, 0.00) +183: 9 ( 0.009, -0.348, 0.187) ( 0.016, -0.342, 0.191) ( 0.01, 0.21, 0.07) +183: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) +183: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) +183: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) +183: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) +183: electro ( -0.006, 0.087, -0.052) ( -0.006, 0.087, -0.052) ( 0.00, 0.00, 0.00) +183: 10 ( 2.631, -0.498, 0.003) ( 2.635, -0.493, 0.006) ( 0.16, 0.24, 0.00) +183: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) +183: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) +183: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) +183: electro ( -0.883, 0.165, 0.001) ( -0.883, 0.165, 0.001) ( 0.00, 0.00, 0.00) +183: 11 ( 0.028, 0.306, -0.205) ( 0.035, 0.312, -0.201) ( 0.02, 0.19, 0.08) +183: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) +183: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) +183: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) +183: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) +183: electro ( -0.037, -0.079, 0.052) ( -0.037, -0.079, 0.052) ( 0.00, 0.00, 0.00) +183: 12 ( -0.373, -1.134, 0.744) ( -0.366, -1.129, 0.747) ( 0.27, 0.47, 0.19) +183: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) +183: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) +183: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) +183: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +183: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) +183: electro ( 0.140, 0.351, -0.228) ( 0.140, 0.351, -0.228) ( 0.00, 0.00, 0.00) +183: 13 ( -0.263, -0.228, 0.157) ( -0.261, -0.226, 0.159) ( 0.05, 0.05, 0.02) +183: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) +183: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) +183: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) +183: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) +183: electro ( 0.092, 0.086, -0.056) ( 0.092, 0.086, -0.056) ( 0.00, 0.00, 0.00) +183: 14 ( -0.602, 0.636, -0.300) ( -0.601, 0.639, -0.299) ( 0.08, 0.16, 0.03) +183: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) +183: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) +183: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) +183: electro ( 0.205, -0.220, 0.109) ( 0.205, -0.220, 0.109) ( 0.00, 0.00, 0.00) +183: 15 ( 0.332, -0.118, -0.060) ( 0.339, -0.102, -0.061) ( 0.25, 0.18, 0.01) +183: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) +183: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) +183: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) +183: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) +183: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) +183: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) +183: electro ( -0.126, 0.033, 0.024) ( -0.126, 0.033, 0.024) ( 0.00, 0.00, 0.00) +183: 16 ( 1.094, -0.202, 0.008) ( 1.098, -0.201, 0.009) ( 0.42, 0.01, 0.00) +183: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) +183: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) +183: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) +183: electro ( -0.353, 0.066, 0.000) ( -0.353, 0.066, 0.000) ( 0.00, 0.00, 0.00) +183: 17 ( -1.177, -0.211, -0.630) ( -1.176, -0.211, -0.627) ( 0.12, 0.01, 0.21) +183: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) +183: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) +183: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) +183: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) +183: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) +183: electro ( 0.380, 0.086, 0.234) ( 0.380, 0.086, 0.234) ( 0.00, 0.00, 0.00) +183: 18 ( 0.347, -0.021, 0.119) ( 0.351, -0.024, 0.130) ( 0.15, 0.01, 0.13) +183: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) +183: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) +183: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) +183: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) +183: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) +183: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) +183: electro ( -0.129, 0.014, -0.024) ( -0.129, 0.014, -0.024) ( 0.00, 0.00, 0.00) +183: 19 ( -0.995, 0.639, 0.659) ( -0.993, 0.641, 0.661) ( 0.24, 0.13, 0.13) +183: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) +183: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) +183: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) +183: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) +183: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) +183: electro ( 0.323, -0.218, -0.234) ( 0.323, -0.218, -0.234) ( 0.00, 0.00, 0.00) +183: 20 ( -0.147, 0.296, -0.160) ( -0.146, 0.299, -0.159) ( 0.02, 0.08, 0.01) +183: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) +183: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) +183: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) +183: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) +183: electro ( 0.055, -0.113, 0.056) ( 0.055, -0.113, 0.056) ( 0.00, 0.00, 0.00) +183: 21 ( -0.773, -0.355, 0.288) ( -0.771, -0.353, 0.289) ( 0.16, 0.06, 0.02) +183: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) +183: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) +183: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) +183: electro ( 0.271, 0.131, -0.109) ( 0.271, 0.131, -0.109) ( 0.00, 0.00, 0.00) +183: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) +183: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) +183: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) +183: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) +183: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) +183: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) +183: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) +183: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) +183: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) +183: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) +183: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) +183: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) +183: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) +183: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) +183: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) +183: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) +183: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) +183: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) +183: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) +183: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) +183: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) +183: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) +183: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) +183: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) +183: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 34 # gradients +183: ok 35 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +183: 1 ( 31.424, -0.200, 18.228) ( 31.429, -0.198, 18.233) ( 0.02, 0.05, 0.03) +183: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) +183: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) +183: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) +183: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) +183: electro ( 2.864, -0.239, 3.155) ( 2.864, -0.239, 3.155) ( 0.00, 0.00, 0.00) +183: 2 (-36.010, 4.515, 17.051) (-36.005, 4.520, 17.057) ( 0.01, 0.12, 0.03) +183: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) +183: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) +183: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) +183: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) +183: electro ( 1.650, 1.429, 2.533) ( 1.650, 1.429, 2.533) ( 0.00, 0.00, 0.00) +183: 3 (-11.045, -13.207, 11.272) (-11.039, -13.201, 11.277) ( 0.05, 0.04, 0.05) +183: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) +183: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) +183: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) +183: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) +183: electro ( -0.907, -0.238, 0.176) ( -0.907, -0.238, 0.176) ( 0.00, 0.00, 0.00) +183: 4 ( -4.273, 7.522, -3.211) ( -4.268, 7.525, -3.205) ( 0.13, 0.04, 0.18) +183: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) +183: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) +183: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) +183: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) +183: electro ( -1.941, -0.746, -2.788) ( -1.941, -0.746, -2.788) ( 0.00, 0.00, 0.00) +183: 5 ( 15.539, -6.936, -11.710) ( 15.544, -6.931, -11.704) ( 0.03, 0.08, 0.05) +183: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) +183: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) +183: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) +183: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) +183: electro ( 0.082, 0.038, -0.901) ( 0.082, 0.038, -0.901) ( 0.00, 0.00, 0.00) +183: 6 ( 19.460, 15.761, -31.866) ( 19.465, 15.766, -31.861) ( 0.03, 0.03, 0.02) +183: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) +183: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) +183: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) +183: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) +183: electro ( 1.260, 1.567, 2.216) ( 1.260, 1.567, 2.216) ( 0.00, 0.00, 0.00) +183: 7 ( -5.272, -8.082, -8.394) ( -5.266, -8.076, -8.389) ( 0.11, 0.07, 0.07) +183: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) +183: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) +183: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) +183: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) +183: electro ( -0.016, -0.029, 0.035) ( -0.016, -0.029, 0.035) ( 0.00, 0.00, 0.00) +183: 8 ( 1.728, 10.474, 24.887) ( 1.734, 10.474, 24.938) ( 0.32, 0.00, 0.20) +183: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) +183: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) +183: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) +183: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) +183: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) +183: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) +183: electro ( -2.852, 1.333, -0.654) ( -2.852, 1.333, -0.654) ( 0.00, 0.00, 0.00) +183: 9 ( 8.282, -17.496, -4.338) ( 8.284, -17.494, -4.331) ( 0.02, 0.01, 0.14) +183: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) +183: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) +183: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) +183: electro ( -0.854, -0.519, -2.230) ( -0.854, -0.519, -2.230) ( 0.00, 0.00, 0.00) +183: 10 ( 12.548, 0.140, -14.985) ( 12.549, 0.147, -14.984) ( 0.01, 0.10, 0.01) +183: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) +183: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) +183: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) +183: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) +183: electro ( -0.689, -2.068, -1.261) ( -0.689, -2.068, -1.261) ( 0.00, 0.00, 0.00) +183: 11 (-10.575, -8.846, -5.661) (-10.571, -8.813, -5.772) ( 0.03, 0.38, 1.96) +183: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) +183: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) +183: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) +183: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) +183: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) +183: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) +183: electro ( -0.021, -0.018, -0.016) ( -0.021, -0.018, -0.016) ( 0.00, 0.00, 0.00) +183: 12 (-24.157, 0.640, -1.425) (-24.149, 0.633, -1.363) ( 0.03, 0.45, 4.37) +183: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) +183: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) +183: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) +183: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) +183: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) +183: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) +183: electro ( 0.966, -0.478, -0.270) ( 0.966, -0.478, -0.270) ( 0.00, 0.00, 0.00) +183: 13 ( 9.671, -18.090, -9.125) ( 9.679, -18.096, -9.073) ( 0.08, 0.03, 0.57) +183: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) +183: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) +183: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) +183: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) +183: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) +183: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) +183: electro ( 0.455, -0.149, -0.044) ( 0.455, -0.149, -0.044) ( 0.00, 0.00, 0.00) +183: 14 (-13.663, -2.396, 4.950) (-13.657, -2.371, 4.880) ( 0.04, 1.04, 1.41) +183: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) +183: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) +183: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) +183: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) +183: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) +183: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) +183: electro ( 0.030, 0.111, -0.061) ( 0.030, 0.111, -0.061) ( 0.00, 0.00, 0.00) +183: 15 ( 13.797, -14.175, -4.609) ( 13.759, -14.176, -4.431) ( 0.28, 0.01, 3.87) +183: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) +183: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) +183: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) +183: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) +183: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) +183: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) +183: electro ( -0.432, 0.129, -0.052) ( -0.432, 0.129, -0.052) ( 0.00, 0.00, 0.00) +183: 16 (-18.628, 20.328, 6.654) (-18.621, 20.351, 6.601) ( 0.04, 0.11, 0.80) +183: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) +183: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) +183: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) +183: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) +183: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) +183: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) +183: electro ( 0.588, -0.473, -0.110) ( 0.588, -0.473, -0.110) ( 0.00, 0.00, 0.00) +183: 17 ( -6.589, 20.521, 5.019) ( -6.584, 20.520, 5.042) ( 0.08, 0.00, 0.45) +183: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) +183: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) +183: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) +183: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) +183: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) +183: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) +183: electro ( -0.048, 0.362, 0.971) ( -0.048, 0.362, 0.971) ( 0.00, 0.00, 0.00) +183: 18 ( 4.901, -9.780, -7.635) ( 4.906, -9.775, -7.629) ( 0.12, 0.05, 0.07) +183: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) +183: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) +183: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) +183: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) +183: electro ( 0.296, -0.282, -0.155) ( 0.296, -0.282, -0.155) ( 0.00, 0.00, 0.00) +183: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) +183: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) +183: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) +183: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) +183: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 (-13.410, 36.890, -6.616) (-13.231, 36.875, -7.066) ( 1.34, 0.04, 6.81) +183: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) +183: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) +183: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) +183: torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) +183: oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) +183: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) +183: electro ( 2.129, -0.052, 0.444) ( 2.129, -0.052, 0.444) ( 0.00, 0.00, 0.00) +183: 21 (-27.162, 29.352, -13.784) (-27.190, 29.364, -13.696) ( 0.10, 0.04, 0.64) +183: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) +183: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) +183: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) +183: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) +183: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) +183: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) +183: electro ( 1.398, -1.371, 0.911) ( 1.398, -1.371, 0.911) ( 0.00, 0.00, 0.00) +183: 22 ( 25.373, -3.530, 11.099) ( 25.354, -3.518, 11.172) ( 0.08, 0.35, 0.65) +183: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) +183: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) +183: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) +183: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) +183: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) +183: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) +183: electro ( 0.200, -0.470, 0.097) ( 0.200, -0.470, 0.097) ( 0.00, 0.00, 0.00) +183: 23 (-25.753, -35.180, -7.611) (-25.763, -35.169, -7.561) ( 0.04, 0.03, 0.66) +183: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) +183: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) +183: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) +183: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) +183: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) +183: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) +183: electro ( -0.795, -0.886, -0.241) ( -0.795, -0.886, -0.241) ( 0.00, 0.00, 0.00) +183: 24 ( -0.951, 42.977, -2.589) ( -0.872, 42.973, -2.760) ( 7.57, 0.01, 6.61) +183: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) +183: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) +183: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) +183: torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) +183: oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) +183: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) +183: electro ( -3.281, 1.124, -1.446) ( -3.281, 1.124, -1.446) ( 0.00, 0.00, 0.00) +183: 25 ( 2.353, -57.543, 5.157) ( 2.241, -57.512, 5.467) ( 4.76, 0.05, 5.99) +183: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) +183: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) +183: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) +183: torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) +183: oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) +183: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) +183: electro ( 0.340, 1.560, 0.515) ( 0.340, 1.560, 0.515) ( 0.00, 0.00, 0.00) +183: 26 (-24.471, -19.645, -3.911) (-24.482, -19.634, -3.861) ( 0.04, 0.05, 1.28) +183: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) +183: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) +183: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) +183: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) +183: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) +183: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) +183: electro ( -0.082, 0.233, -0.042) ( -0.082, 0.233, -0.042) ( 0.00, 0.00, 0.00) +183: 27 ( 41.711, 24.030, 14.411) ( 41.729, 24.033, 14.383) ( 0.04, 0.01, 0.19) +183: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) +183: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) +183: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) +183: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) +183: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) +183: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) +183: electro ( 0.440, 0.358, 0.107) ( 0.440, 0.358, 0.107) ( 0.00, 0.00, 0.00) +183: 28 ( 11.710, -34.700, 6.799) ( 11.713, -34.692, 6.813) ( 0.02, 0.02, 0.21) +183: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) +183: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) +183: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) +183: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) +183: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) +183: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) +183: electro ( 0.061, -1.307, 0.124) ( 0.061, -1.307, 0.124) ( 0.00, 0.00, 0.00) +183: 29 ( 15.903, 4.286, 5.958) ( 15.892, 4.291, 6.006) ( 0.07, 0.11, 0.81) +183: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) +183: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) +183: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) +183: torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) +183: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) +183: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) +183: electro ( -1.166, -0.288, -0.392) ( -1.166, -0.288, -0.392) ( 0.00, 0.00, 0.00) +183: 30 ( -2.074, 31.175, -2.945) ( -2.064, 31.180, -2.953) ( 0.46, 0.02, 0.26) +183: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) +183: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) +183: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) +183: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) +183: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) +183: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) +183: electro ( 0.391, -0.425, 0.188) ( 0.391, -0.425, 0.188) ( 0.00, 0.00, 0.00) +183: 31 ( -1.650, -0.829, 5.649) ( -1.630, -0.826, 5.618) ( 1.18, 0.22, 0.55) +183: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) +183: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) +183: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) +183: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) +183: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) +183: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) +183: electro ( -0.297, -0.187, -0.080) ( -0.297, -0.187, -0.080) ( 0.00, 0.00, 0.00) +183: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) +183: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) +183: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) +183: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) +183: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) +183: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) +183: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) +183: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) +183: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) +183: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) +183: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) +183: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) +183: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) +183: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) +183: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) +183: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) +183: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) +183: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) +183: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) +183: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) +183: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) +183: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) +183: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) +183: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) +183: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) +183: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) +183: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) +183: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) +183: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) +183: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) +183: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) +183: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) +183: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) +183: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) +183: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) +183: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) +183: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) +183: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) +183: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) +183: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) +183: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) +183: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) +183: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) +183: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) +183: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) +183: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) +183: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) +183: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) +183: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) +183: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) +183: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) +183: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) +183: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 45 ( 7.917, 7.582, 1.982) ( 7.919, 7.587, 1.972) ( 0.03, 0.06, 0.48) +183: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) +183: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) +183: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) +183: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) +183: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) +183: electro ( -0.634, 0.010, 0.105) ( -0.634, 0.010, 0.105) ( 0.00, 0.00, 0.00) +183: 46 ( -0.949, 8.842, 2.170) ( -0.948, 8.848, 2.157) ( 0.07, 0.07, 0.57) +183: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) +183: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) +183: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) +183: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) +183: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) +183: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) +183: electro ( 0.054, -0.019, -0.027) ( 0.054, -0.019, -0.027) ( 0.00, 0.00, 0.00) +183: 47 ( 3.127, -7.668, -2.910) ( 3.129, -7.675, -2.873) ( 0.04, 0.09, 1.26) +183: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) +183: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) +183: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) +183: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) +183: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) +183: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) +183: electro ( 0.137, 0.646, -0.030) ( 0.137, 0.646, -0.030) ( 0.00, 0.00, 0.00) +183: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) +183: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) +183: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) +183: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) +183: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) +183: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) +183: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) +183: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) +183: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) +183: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) +183: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) +183: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) +183: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) +183: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) +183: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) +183: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) +183: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) +183: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) +183: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) +183: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) +183: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 53 ( 13.213, -8.643, 4.216) ( 13.227, -8.641, 4.183) ( 0.11, 0.02, 0.79) +183: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) +183: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) +183: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) +183: torsion ( 0.654, -0.156, -1.664) ( 0.654, -0.156, -1.664) ( 0.00, 0.00, 0.01) +183: oop ( -0.122, 0.029, 0.309) ( -0.108, 0.026, 0.275) ( 0.16, 0.01, 1.04) +183: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) +183: electro ( 0.672, 1.344, -0.779) ( 0.672, 1.344, -0.779) ( 0.00, 0.00, 0.00) +183: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) +183: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) +183: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) +183: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) +183: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) +183: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) +183: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) +183: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) +183: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) +183: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) +183: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) +183: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) +183: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) +183: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) +183: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) +183: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) +183: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) +183: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) +183: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) +183: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) +183: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) +183: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) +183: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) +183: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) +183: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) +183: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) +183: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) +183: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) +183: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) +183: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) +183: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) +183: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) +183: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) +183: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) +183: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) +183: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) +183: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) +183: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) +183: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) +183: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 36 # gradients +219/229 Test #183: test_ffmmff94_5 .................. Passed 727.82 sec test 225 Start 225: pybindtest_example @@ -171345,11 +171378,11 @@ 225: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake 225: .. 225: ---------------------------------------------------------------------- -225: Ran 2 tests in 0.005s +225: Ran 2 tests in 0.007s 225: 225: OK 225: -223/229 Test #225: pybindtest_example ............... Passed 1.55 sec +220/229 Test #225: pybindtest_example ............... Passed 2.05 sec test 226 Start 226: pybindtest_obconv_writers @@ -171359,11 +171392,11 @@ 226: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf 226: ............................................................................................................................................. 226: ---------------------------------------------------------------------- -226: Ran 141 tests in 0.949s +226: Ran 141 tests in 1.249s 226: 226: OK 226: -224/229 Test #226: pybindtest_obconv_writers ........ Passed 2.61 sec +221/229 Test #226: pybindtest_obconv_writers ........ Passed 3.52 sec test 227 Start 227: pybindtest_cdjsonformat @@ -171375,11 +171408,11 @@ 227: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake 227: .......... 227: ---------------------------------------------------------------------- -227: Ran 10 tests in 0.032s +227: Ran 10 tests in 0.038s 227: 227: OK 227: -225/229 Test #227: pybindtest_cdjsonformat .......... Passed 1.77 sec +222/229 Test #227: pybindtest_cdjsonformat .......... Passed 2.04 sec test 228 Start 228: pybindtest_pcjsonformat @@ -171391,11 +171424,11 @@ 228: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake 228: ................. 228: ---------------------------------------------------------------------- -228: Ran 17 tests in 0.102s +228: Ran 17 tests in 0.243s 228: 228: OK 228: -226/229 Test #228: pybindtest_pcjsonformat .......... Passed 1.53 sec +223/229 Test #228: pybindtest_pcjsonformat .......... Passed 2.67 sec test 229 Start 229: pybindtest_roundtrip @@ -171418,11 +171451,11 @@ 224: 224: .... 224: ---------------------------------------------------------------------- -224: Ran 34 tests in 86.711s +224: Ran 34 tests in 404.990s 224: 224: OK 224: -227/229 Test #224: pybindtest__pybel ................ Passed 88.13 sec +224/229 Test #224: pybindtest__pybel ................ Passed 406.99 sec 223: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbindings.py:5: SyntaxWarning: invalid escape sequence '\P' 223: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake 223: ...============================== @@ -171495,14 +171528,14 @@ 223: *** Open Babel Warning in ParseSmiles 223: Failed to kekulize aromatic SMILES 223: -223: ...terminate called after throwing an instance of 'std::bad_alloc' -223: what(): std::bad_alloc +223: ...terminate called after throwing an instance of 'std::length_error' +223: what(): basic_string::_M_create 223: 223: CMake Error at pybindtest_bindings.cmake:20 (MESSAGE): 223: Subprocess aborted 223: 223: -228/229 Test #223: pybindtest_bindings ..............***Failed 236.83 sec +225/229 Test #223: pybindtest_bindings ..............***Failed 625.38 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf /build/reproducible-path/openbabel-3.1.1+dfsg/test/testbindings.py:5: SyntaxWarning: invalid escape sequence '\P' "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake @@ -171576,128 +171609,42 @@ *** Open Babel Warning in ParseSmiles Failed to kekulize aromatic SMILES -...terminate called after throwing an instance of 'std::bad_alloc' - what(): std::bad_alloc +...terminate called after throwing an instance of 'std::length_error' + what(): basic_string::_M_create CMake Error at pybindtest_bindings.cmake:20 (MESSAGE): Subprocess aborted -229: /build/reproducible-path/openbabel-3.1.1+dfsg/test/testroundtrip.py:7: SyntaxWarning: invalid escape sequence '\P' -229: "C:\Program Files\CMake 2.6\bin\ctest.exe" -C CTestTestfile.cmake -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: ============================== -229: *** Open Babel Error in TetStereoToWedgeHash -229: Failed to set stereochemistry as unable to find an available bond -229: /usr/lib/python3.13/multiprocessing/pool.py:268: ResourceWarning: unclosed running multiprocessing pool -229: _warn(f"unclosed running multiprocessing pool {self!r}", -229: ResourceWarning: Enable tracemalloc to get the object allocation traceback -229: . -229: ---------------------------------------------------------------------- -229: Ran 1 test in 1439.700s -229: -229: OK -229: -229/229 Test #229: pybindtest_roundtrip ............. Passed 1441.00 sec +226/229 Test #213: inchiSteffen_PubChem.smi_Test ....***Timeout 1500.16 sec +============================== +*** Open Babel Warning in InChI code + #6 :Accepted unusual valence(s): C(3); +============================== +*** Open Babel Warning in InChI code + #8 :Salt was disconnected; +============================== +*** Open Babel Warning in InChI code + #30 :Salt was disconnected; + +227/229 Test #215: pytest_sym .......................***Timeout 1500.18 sec +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf + +228/229 Test #218: pytest_distgeom ..................***Timeout 1500.16 sec +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf + +229/229 Test #229: pybindtest_roundtrip .............***Timeout 1500.15 sec +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf + -97% tests passed, 8 tests failed out of 229 +95% tests passed, 11 tests failed out of 229 -Total Test time (real) = 3627.97 sec +Total Test time (real) = 3221.60 sec The following tests FAILED: + 17 - test_builder_1 (Timeout) + 18 - test_builder_2 (Timeout) 82 - test_regressions_1 (Subprocess aborted) 83 - test_regressions_221 (Subprocess aborted) 149 - test_tautomer_22 (Subprocess aborted) @@ -171706,10 +171653,11 @@ 215 - pytest_sym (Timeout) 218 - pytest_distgeom (Timeout) 223 - pybindtest_bindings (Failed) + 229 - pybindtest_roundtrip (Timeout) Errors while running CTest make[2]: *** [Makefile:74: test] Error 8 make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -dh_auto_test: error: cd builddir && make -j3 test ARGS\+=--verbose ARGS\+=-j3 returned exit code 2 +dh_auto_test: error: cd builddir && make -j6 test ARGS\+=--verbose ARGS\+=-j6 returned exit code 2 make[1]: [debian/rules:53: override_dh_auto_test] Error 25 (ignored) make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' create-stamp debian/debhelper-build-stamp @@ -171718,7 +171666,7 @@ debian/rules override_dh_auto_install make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_install - cd builddir && make -j3 install DESTDIR=/build/reproducible-path/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" + cd builddir && make -j6 install DESTDIR=/build/reproducible-path/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 preinstall @@ -172103,14 +172051,6 @@ diversion by libc6 from: /lib/ld-linux-armhf.so.3 dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 to: /lib/ld-linux-armhf.so.3.usr-is-merged -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obprobe contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obgen contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obmm contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obdistgen contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obenergy contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obprop contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obminimize contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obconformer contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 from: /lib/ld-linux-armhf.so.3 dpkg-shlibdeps: warning: diversions involved - output may be incorrect @@ -172119,25 +172059,33 @@ diversion by libc6 from: /lib/ld-linux-armhf.so.3 dpkg-shlibdeps: warning: diversions involved - output may be incorrect diversion by libc6 to: /lib/ld-linux-armhf.so.3.usr-is-merged -dpkg-shlibdeps: warning: symbol __aeabi_atexit@CXXABI_ARM_1.3.3 used by debian/libopenbabel7/usr/lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 found in none of the libraries +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obmm contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obprobe contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obdistgen contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obgen contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obprop contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obconformer contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obenergy contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obminimize contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin dpkg-shlibdeps: warning: debian/openbabel-gui/usr/bin/obgui contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: symbol __aeabi_atexit@CXXABI_ARM_1.3.3 used by debian/libopenbabel7/usr/lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 found in none of the libraries dh_installdeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_gencontrol -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined dh_md5sums -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_builddeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir +dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-12_armhf.deb'. +dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-12_armhf.deb'. dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-12_armhf.deb'. dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-12_armhf.deb'. dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-12_armhf.deb'. +dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-12_armhf.deb'. +dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-12_armhf.deb'. dpkg-deb: building package 'openbabel-dbgsym' in '../openbabel-dbgsym_3.1.1+dfsg-12_armhf.deb'. dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-12_armhf.deb'. -dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-12_armhf.deb'. -dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-12_armhf.deb'. dpkg-deb: building package 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_3.1.1+dfsg-12_armhf.deb'. -dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-12_armhf.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl-dbgsym' in '../libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-12_armhf.deb'. -dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-12_armhf.deb'. dpkg-deb: building package 'libopenbabel-doc' in '../libopenbabel-doc_3.1.1+dfsg-12_all.deb'. dpkg-genbuildinfo --build=binary -O../openbabel_3.1.1+dfsg-12_armhf.buildinfo dpkg-genchanges --build=binary -O../openbabel_3.1.1+dfsg-12_armhf.changes @@ -172146,12 +172094,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/30069/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/30069/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/20685 and its subdirectories -I: Current time: Mon Jun 9 16:35:55 -12 2025 -I: pbuilder-time-stamp: 1749530155 +I: removing directory /srv/workspace/pbuilder/30069 and its subdirectories +I: Current time: Tue Jun 10 20:48:21 +14 2025 +I: pbuilder-time-stamp: 1749538101